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

C32H35F2N7O2 — CID 148567584

IUPAC2-[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(Nc5cncnc5)ncn4)c3)cc2C(C)(F)F)CC1
InChIInChI=1S/C32H35F2N7O2/c1-4-40-9-11-41(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/h5-8,13,15-18,20-21H,4,9-12,14,19H2,1-3H3,(H,37,38,39)
InChIKeyMWFRFTCJZYPHTK-UHFFFAOYSA-N
MW587.68 g/mol
LogP5.79
Rot. Bonds11

About 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-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone (PubChem CID 148567584) has the molecular formula C32H35F2N7O2 and a molecular weight of 587.68 g/mol. Its IUPAC name is 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-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone
PubChem CID148567584
Molecular FormulaC32H35F2N7O2
Molecular Weight587.68 g/mol
Exact Mass587.28
IUPAC Name2-[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(Nc5cncnc5)ncn4)c3)cc2C(C)(F)F)CC1
InChIInChI=1S/C32H35F2N7O2/c1-4-40-9-11-41(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/h5-8,13,15-18,20-21H,4,9-12,14,19H2,1-3H3,(H,37,38,39)
InChIKeyMWFRFTCJZYPHTK-UHFFFAOYSA-N
XLogP5.79
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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

4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
4-Methyl-3-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)-N-[2-Morpholin-4-Yl-5-(Trifluoromethyl)phenyl]benzamide
CID 16040290
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 16108987
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108990
4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108995
4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108998
N-(2-((3-(dimethylamino)propyl)(methyl)amino)-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)benzamide
CID 16108999
2-(Methylamino)pyrimidine 52
CID 23646931
2-(Methylamino)pyrimidine 56
CID 23646934
2-(Methylamino)triazine 59
CID 23646935

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-(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-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone (CID 148567584) is 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-(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-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone is CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Nc5cncnc5)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-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone?
The InChIKey is MWFRFTCJZYPHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N7O2/c1-4-40-9-11-41(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/h5-8,13,15-18,20-21H,4,9-12,14,19H2,1-3H3,(H,37,38,39).
What are the key properties of 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-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone has a molecular weight of 587.68 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 9 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-(pyrimidin-5-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone is sourced from PubChem (CID 148567584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).