2-[[6-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methylphenyl)pyrimidine-4-carbonyl]amino]-3-(4-methylphenyl)propanoic acid

C32H33F2N7O3 — CID 143140164

IUPAC2-[[6-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methylphenyl)pyrimidine-4-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(NC(=O)c2cc(N3CCN(c4nccc(C(C)(F)F)n4)CC3)nc(-c3ccc(C)cc3)n2)C(=O)O)cc1
InChIInChI=1S/C32H33F2N7O3/c1-20-4-8-22(9-5-20)18-25(30(43)44)37-29(42)24-19-27(39-28(36-24)23-10-6-21(2)7-11-23)40-14-16-41(17-15-40)31-35-13-12-26(38-31)32(3,33)34/h4-13,19,25H,14-18H2,1-3H3,(H,37,42)(H,43,44)
InChIKeyWXSBRLYUBMRJNL-UHFFFAOYSA-N
MW601.66 g/mol
LogP4.41
Rot. Bonds9

About 2-[[6-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methylphenyl)pyrimidine-4-carbonyl]amino]-3-(4-methylphenyl)propanoic acid

2-[[6-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methylphenyl)pyrimidine-4-carbonyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 143140164) has the molecular formula C32H33F2N7O3 and a molecular weight of 601.66 g/mol. Its IUPAC name is 2-[[6-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methylphenyl)pyrimidine-4-carbonyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[6-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methylphenyl)pyrimidine-4-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID143140164
Molecular FormulaC32H33F2N7O3
Molecular Weight601.66 g/mol
Exact Mass601.26
IUPAC Name2-[[6-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methylphenyl)pyrimidine-4-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(NC(=O)c2cc(N3CCN(c4nccc(C(C)(F)F)n4)CC3)nc(-c3ccc(C)cc3)n2)C(=O)O)cc1
InChIInChI=1S/C32H33F2N7O3/c1-20-4-8-22(9-5-20)18-25(30(43)44)37-29(42)24-19-27(39-28(36-24)23-10-6-21(2)7-11-23)40-14-16-41(17-15-40)31-35-13-12-26(38-31)32(3,33)34/h4-13,19,25H,14-18H2,1-3H3,(H,37,42)(H,43,44)
InChIKeyWXSBRLYUBMRJNL-UHFFFAOYSA-N
XLogP4.41
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.66
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methylphenyl)pyrimidine-4-carbonyl]amino]-3-(4-methylphenyl)propanoic acid with MolForge

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Related Compounds

US10087188, Example 30
CID 121454982
US10087188, Example 158
CID 121455701
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 12001567
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone
CID 53353461
[4-[5-[2-(6-Aminopyridin-3-yl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
CID 58072892
CID 24816490
CID 24816490
(E)-N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-4-methyl-3-(2-(5-(2-methyl-6-(piperazin-1-yl)pyrimidin-4-ylamino)pyrazin-2-yl)vinyl)benzamide
CID 24816492
(2S)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527774
N-[1-Methyl-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl]-2,6-diphenyl-4-pyridinecarboxamide
CID 46231494
(4-Cyclobutylpiperazin-1-yl)-[4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]methanone
CID 53353180
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone
CID 53353371
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
CID 53353659

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methylphenyl)pyrimidine-4-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 2-[[6-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methylphenyl)pyrimidine-4-carbonyl]amino]-3-(4-methylphenyl)propanoic acid (CID 143140164) is 2-[[6-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methylphenyl)pyrimidine-4-carbonyl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[6-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methylphenyl)pyrimidine-4-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[6-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methylphenyl)pyrimidine-4-carbonyl]amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(CC(NC(=O)c2cc(N3CCN(c4nccc(C(C)(F)F)n4)CC3)nc(-c3ccc(C)cc3)n2)C(=O)O)cc1.
What is the InChIKey of 2-[[6-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methylphenyl)pyrimidine-4-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is WXSBRLYUBMRJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N7O3/c1-20-4-8-22(9-5-20)18-25(30(43)44)37-29(42)24-19-27(39-28(36-24)23-10-6-21(2)7-11-23)40-14-16-41(17-15-40)31-35-13-12-26(38-31)32(3,33)34/h4-13,19,25H,14-18H2,1-3H3,(H,37,42)(H,43,44).
What are the key properties of 2-[[6-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methylphenyl)pyrimidine-4-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
2-[[6-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methylphenyl)pyrimidine-4-carbonyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 601.66 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methylphenyl)pyrimidine-4-carbonyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 143140164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).