4-[[4-[[(1R,2S)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1R,2S)-2-(methylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C55H74F6N14O4 — CID 87130326

IUPAC4-[[4-[[(1R,2S)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1R,2S)-2-(methylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCC[C@@H]4C(=O)NC(C)(C)C)n3)cc2)CC1.CNC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C29H40F3N7O2.C26H34F3N7O2/c1-28(2,3)37-25(40)21-7-6-8-23(21)35-24-22(29(30,31)32)17-33-27(36-24)34-19-11-9-18(10-12-19)26(41)39(5)20-13-15-38(4)16-14-20;1-30-23(37)19-5-4-6-21(19)33-22-20(26(27,28)29)15-31-25(34-22)32-17-9-7-16(8-10-17)24(38)36(3)18-11-13-35(2)14-12-18/h9-12,17,20-21,23H,6-8,13-16H2,1-5H3,(H,37,40)(H2,33,34,35,36);7-10,15,18-19,21H,4-6,11-14H2,1-3H3,(H,30,37)(H2,31,32,33,34)/t21-,23+;19-,21+/m00/s1
InChIKeyVPGYVPUIICXZTR-JFBKDARYSA-N
MW1109.28 g/mol
LogP8.63
Rot. Bonds14

About 4-[[4-[[(1R,2S)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1R,2S)-2-(methylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[[(1R,2S)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1R,2S)-2-(methylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 87130326) has the molecular formula C55H74F6N14O4 and a molecular weight of 1109.28 g/mol. Its IUPAC name is 4-[[4-[[(1R,2S)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1R,2S)-2-(methylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[[(1R,2S)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1R,2S)-2-(methylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID87130326
Molecular FormulaC55H74F6N14O4
Molecular Weight1109.28 g/mol
Exact Mass1108.59
IUPAC Name4-[[4-[[(1R,2S)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1R,2S)-2-(methylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCC[C@@H]4C(=O)NC(C)(C)C)n3)cc2)CC1.CNC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C29H40F3N7O2.C26H34F3N7O2/c1-28(2,3)37-25(40)21-7-6-8-23(21)35-24-22(29(30,31)32)17-33-27(36-24)34-19-11-9-18(10-12-19)26(41)39(5)20-13-15-38(4)16-14-20;1-30-23(37)19-5-4-6-21(19)33-22-20(26(27,28)29)15-31-25(34-22)32-17-9-7-16(8-10-17)24(38)36(3)18-11-13-35(2)14-12-18/h9-12,17,20-21,23H,6-8,13-16H2,1-5H3,(H,37,40)(H2,33,34,35,36);7-10,15,18-19,21H,4-6,11-14H2,1-3H3,(H,30,37)(H2,31,32,33,34)/t21-,23+;19-,21+/m00/s1
InChIKeyVPGYVPUIICXZTR-JFBKDARYSA-N
XLogP8.63
TPSA204.98 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001109.28
LogP ≤ 58.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 4-[[4-[[(1R,2S)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1R,2S)-2-(methylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1R,2S)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1R,2S)-2-(methylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[[(1R,2S)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1R,2S)-2-(methylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 87130326) is 4-[[4-[[(1R,2S)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1R,2S)-2-(methylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[[(1R,2S)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1R,2S)-2-(methylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[[(1R,2S)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1R,2S)-2-(methylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCC[C@@H]4C(=O)NC(C)(C)C)n3)cc2)CC1.CNC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of 4-[[4-[[(1R,2S)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1R,2S)-2-(methylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is VPGYVPUIICXZTR-JFBKDARYSA-N. The full InChI is InChI=1S/C29H40F3N7O2.C26H34F3N7O2/c1-28(2,3)37-25(40)21-7-6-8-23(21)35-24-22(29(30,31)32)17-33-27(36-24)34-19-11-9-18(10-12-19)26(41)39(5)20-13-15-38(4)16-14-20;1-30-23(37)19-5-4-6-21(19)33-22-20(26(27,28)29)15-31-25(34-22)32-17-9-7-16(8-10-17)24(38)36(3)18-11-13-35(2)14-12-18/h9-12,17,20-21,23H,6-8,13-16H2,1-5H3,(H,37,40)(H2,33,34,35,36);7-10,15,18-19,21H,4-6,11-14H2,1-3H3,(H,30,37)(H2,31,32,33,34)/t21-,23+;19-,21+/m00/s1.
What are the key properties of 4-[[4-[[(1R,2S)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1R,2S)-2-(methylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[[(1R,2S)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1R,2S)-2-(methylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 1109.28 g/mol, XLogP of 8.63, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1R,2S)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1R,2S)-2-(methylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 87130326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).