2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone

C126H142F8N28O8 — CID 160770883

IUPAC2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone
SMILESCCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Nc5ccn[nH]5)ncn4)c3)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Nc5cn[nH]c5)ncn4)c3)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Nc5cncnc5)ncn4)c3)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Nc5cnn(C)c5)ncn4)c3)cc2C(C)(F)F)CC1
InChIInChI=1S/C32H37F2N7O2.C32H35F2N7O2.2C31H35F2N7O2/c1-5-40-10-12-41(13-11-40)19-25-9-7-23(14-27(25)32(3,33)34)15-28(42)24-8-6-22(2)29(16-24)43-31-17-30(35-21-36-31)38-26-18-37-39(4)20-26;1-4-40-9-11-41(12-10-40)19-25-8-6-23(13-27(25)32(3,33)34)14-28(42)24-7-5-22(2)29(15-24)43-31-16-30(37-21-38-31)39-26-17-35-20-36-18-26;1-4-39-9-11-40(12-10-39)19-24-8-6-22(13-26(24)31(3,32)33)14-27(41)23-7-5-21(2)28(15-23)42-30-16-29(34-20-35-30)38-25-17-36-37-18-25;1-4-39-11-13-40(14-12-39)19-24-8-6-22(15-25(24)31(3,32)33)16-26(41)23-7-5-21(2)27(17-23)42-30-18-29(34-20-35-30)37-28-9-10-36-38-28/h6-9,14,16-18,20-21H,5,10-13,15,19H2,1-4H3,(H,35,36,38);5-8,13,15-18,20-21H,4,9-12,14,19H2,1-3H3,(H,37,38,39);5-8,13,15-18,20H,4,9-12,14,19H2,1-3H3,(H,36,37)(H,34,35,38);5-10,15,17-18,20H,4,11-14,16,19H2,1-3H3,(H2,34,35,36,37,38)
InChIKeyRZHKMXMCBMTQNJ-UHFFFAOYSA-N
MW2328.69 g/mol
LogP22.95
Rot. Bonds44

About 2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone

2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone (PubChem CID 160770883) has the molecular formula C126H142F8N28O8 and a molecular weight of 2328.69 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone
PubChem CID160770883
Molecular FormulaC126H142F8N28O8
Molecular Weight2328.69 g/mol
Exact Mass2327.14
IUPAC Name2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone
SMILESCCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Nc5ccn[nH]5)ncn4)c3)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Nc5cn[nH]c5)ncn4)c3)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Nc5cncnc5)ncn4)c3)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Nc5cnn(C)c5)ncn4)c3)cc2C(C)(F)F)CC1
InChIInChI=1S/C32H37F2N7O2.C32H35F2N7O2.2C31H35F2N7O2/c1-5-40-10-12-41(13-11-40)19-25-9-7-23(14-27(25)32(3,33)34)15-28(42)24-8-6-22(2)29(16-24)43-31-17-30(35-21-36-31)38-26-18-37-39(4)20-26;1-4-40-9-11-41(12-10-40)19-25-8-6-23(13-27(25)32(3,33)34)14-28(42)24-7-5-22(2)29(15-24)43-31-16-30(37-21-38-31)39-26-17-35-20-36-18-26;1-4-39-9-11-40(12-10-39)19-24-8-6-22(13-26(24)31(3,32)33)14-27(41)23-7-5-21(2)28(15-23)42-30-16-29(34-20-35-30)38-25-17-36-37-18-25;1-4-39-11-13-40(14-12-39)19-24-8-6-22(15-25(24)31(3,32)33)16-26(41)23-7-5-21(2)27(17-23)42-30-18-29(34-20-35-30)37-28-9-10-36-38-28/h6-9,14,16-18,20-21H,5,10-13,15,19H2,1-4H3,(H,35,36,38);5-8,13,15-18,20-21H,4,9-12,14,19H2,1-3H3,(H,37,38,39);5-8,13,15-18,20H,4,9-12,14,19H2,1-3H3,(H,36,37)(H,34,35,38);5-10,15,17-18,20H,4,11-14,16,19H2,1-3H3,(H2,34,35,36,37,38)
InChIKeyRZHKMXMCBMTQNJ-UHFFFAOYSA-N
XLogP22.95
TPSA383.32 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds44
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002328.69
LogP ≤ 522.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Analyze 2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone with MolForge

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Related Compounds

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone
CID 147702647
1-[3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 162221353
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone
CID 148579565
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone
CID 152947061
3-[6-(2-cyclopropyl-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-ethylpyrimidin-4-yl)oxy-4-methylbenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(6-methylpyrimidin-4-yl)oxybenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(2-oxobutyl)pyrimidin-4-yl]oxybenzamide
CID 159506799
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-yl-2-pyridinyl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 11284583
2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 160715227
3-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]-1,7-dimethyl-1,6-naphthyridin-2-one
CID 159978957
(E)-N-[5-[2-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 158748680
(E)-N-[2-methyl-5-[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 159824652
1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]urea
CID 87098583
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide
CID 71254198

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone?
The IUPAC name of 2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone (CID 160770883) is 2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone.
What is the SMILES notation for 2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone?
The canonical SMILES for 2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone is CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Nc5ccn[nH]5)ncn4)c3)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Nc5cn[nH]c5)ncn4)c3)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Nc5cncnc5)ncn4)c3)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Nc5cnn(C)c5)ncn4)c3)cc2C(C)(F)F)CC1.
What is the InChIKey of 2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone?
The InChIKey is RZHKMXMCBMTQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N7O2.C32H35F2N7O2.2C31H35F2N7O2/c1-5-40-10-12-41(13-11-40)19-25-9-7-23(14-27(25)32(3,33)34)15-28(42)24-8-6-22(2)29(16-24)43-31-17-30(35-21-36-31)38-26-18-37-39(4)20-26;1-4-40-9-11-41(12-10-40)19-25-8-6-23(13-27(25)32(3,33)34)14-28(42)24-7-5-22(2)29(15-24)43-31-16-30(37-21-38-31)39-26-17-35-20-36-18-26;1-4-39-9-11-40(12-10-39)19-24-8-6-22(13-26(24)31(3,32)33)14-27(41)23-7-5-21(2)28(15-23)42-30-16-29(34-20-35-30)38-25-17-36-37-18-25;1-4-39-11-13-40(14-12-39)19-24-8-6-22(15-25(24)31(3,32)33)16-26(41)23-7-5-21(2)27(17-23)42-30-18-29(34-20-35-30)37-28-9-10-36-38-28/h6-9,14,16-18,20-21H,5,10-13,15,19H2,1-4H3,(H,35,36,38);5-8,13,15-18,20-21H,4,9-12,14,19H2,1-3H3,(H,37,38,39);5-8,13,15-18,20H,4,9-12,14,19H2,1-3H3,(H,36,37)(H,34,35,38);5-10,15,17-18,20H,4,11-14,16,19H2,1-3H3,(H2,34,35,36,37,38).
What are the key properties of 2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone?
2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone has a molecular weight of 2328.69 g/mol, XLogP of 22.95, 44 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone is sourced from PubChem (CID 160770883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).