4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoic acid;[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;2-methylpiperazine

C46H48F4N10O5 — CID 160653594

IUPAC4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoic acid;[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;2-methylpiperazine
SMILESCC1CN(C(=O)c2ccc(Nc3ncc(-c4ccc(OC(F)F)cc4)cn3)cc2)CCN1.CC1CNCCN1.O=C(O)c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1
InChIInChI=1S/C23H23F2N5O2.C18H13F2N3O3.C5H12N2/c1-15-14-30(11-10-26-15)21(31)17-2-6-19(7-3-17)29-23-27-12-18(13-28-23)16-4-8-20(9-5-16)32-22(24)25;19-17(20)26-15-7-3-11(4-8-15)13-9-21-18(22-10-13)23-14-5-1-12(2-6-14)16(24)25;1-5-4-6-2-3-7-5/h2-9,12-13,15,22,26H,10-11,14H2,1H3,(H,27,28,29);1-10,17H,(H,24,25)(H,21,22,23);5-7H,2-4H2,1H3
InChIKeyRKTAGNODEVIDGO-UHFFFAOYSA-N
MW896.95 g/mol
LogP7.68
Rot. Bonds12

About 4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoic acid;[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;2-methylpiperazine

4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoic acid;[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;2-methylpiperazine (PubChem CID 160653594) has the molecular formula C46H48F4N10O5 and a molecular weight of 896.95 g/mol. Its IUPAC name is 4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoic acid;[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;2-methylpiperazine.

Molecular Properties

Compound Name4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoic acid;[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;2-methylpiperazine
PubChem CID160653594
Molecular FormulaC46H48F4N10O5
Molecular Weight896.95 g/mol
Exact Mass896.37
IUPAC Name4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoic acid;[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;2-methylpiperazine
SMILESCC1CN(C(=O)c2ccc(Nc3ncc(-c4ccc(OC(F)F)cc4)cn3)cc2)CCN1.CC1CNCCN1.O=C(O)c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1
InChIInChI=1S/C23H23F2N5O2.C18H13F2N3O3.C5H12N2/c1-15-14-30(11-10-26-15)21(31)17-2-6-19(7-3-17)29-23-27-12-18(13-28-23)16-4-8-20(9-5-16)32-22(24)25;19-17(20)26-15-7-3-11(4-8-15)13-9-21-18(22-10-13)23-14-5-1-12(2-6-14)16(24)25;1-5-4-6-2-3-7-5/h2-9,12-13,15,22,26H,10-11,14H2,1H3,(H,27,28,29);1-10,17H,(H,24,25)(H,21,22,23);5-7H,2-4H2,1H3
InChIKeyRKTAGNODEVIDGO-UHFFFAOYSA-N
XLogP7.68
TPSA187.78 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500896.95
LogP ≤ 57.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoic acid;[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;2-methylpiperazine with MolForge

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Related Compounds

N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 72724930
N-(2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724932
N-[2-methyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314166
N-[2-methyl-5-[(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314167
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314188
N-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76328612
N-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide
CID 77108320
3-fluoro-N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108389
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127040228
3-fluoro-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 137641578
N-[2-methyl-5-[[methyl(propan-2-yl)amino]methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314168
N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76317731

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoic acid;[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;2-methylpiperazine?
The IUPAC name of 4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoic acid;[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;2-methylpiperazine (CID 160653594) is 4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoic acid;[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;2-methylpiperazine.
What is the SMILES notation for 4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoic acid;[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;2-methylpiperazine?
The canonical SMILES for 4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoic acid;[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;2-methylpiperazine is CC1CN(C(=O)c2ccc(Nc3ncc(-c4ccc(OC(F)F)cc4)cn3)cc2)CCN1.CC1CNCCN1.O=C(O)c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1.
What is the InChIKey of 4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoic acid;[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;2-methylpiperazine?
The InChIKey is RKTAGNODEVIDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O2.C18H13F2N3O3.C5H12N2/c1-15-14-30(11-10-26-15)21(31)17-2-6-19(7-3-17)29-23-27-12-18(13-28-23)16-4-8-20(9-5-16)32-22(24)25;19-17(20)26-15-7-3-11(4-8-15)13-9-21-18(22-10-13)23-14-5-1-12(2-6-14)16(24)25;1-5-4-6-2-3-7-5/h2-9,12-13,15,22,26H,10-11,14H2,1H3,(H,27,28,29);1-10,17H,(H,24,25)(H,21,22,23);5-7H,2-4H2,1H3.
What are the key properties of 4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoic acid;[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;2-methylpiperazine?
4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoic acid;[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;2-methylpiperazine has a molecular weight of 896.95 g/mol, XLogP of 7.68, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoic acid;[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;2-methylpiperazine is sourced from PubChem (CID 160653594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).