cis-(1S,2R)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide

C23H29ClF3N7O — CID 167166348

About cis-(1S,2R)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide

cis-(1S,2R)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (PubChem CID 167166348) has the molecular formula C23H29ClF3N7O and a molecular weight of 511.98 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 167166348
• Molecular Formula: C23H29ClF3N7O
• Molecular Weight: 511.98 g/mol
• Exact Mass: 511.21
• IUPAC Name: cis-(1S,2R)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
• SMILES: CN1CCN(c2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@@H]4C(N)=O)n3)c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C23H29ClF3N7O/c1-33-8-10-34(11-9-33)14-6-7-19(16(12-14)23(25,26)27)31-22-29-13-17(24)21(32-22)30-18-5-3-2-4-15(18)20(28)35/h6-7,12-13,15,18H,2-5,8-11H2,1H3,(H2,28,35)(H2,29,30,31,32)/t15-,18+/m0/s1
• InChIKey: NCWRQCYUUYGYAV-MAUKXSAKSA-N
• XLogP: 4.10
• TPSA: 99.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.98
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?

The IUPAC name of cis-(1S,2R)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (CID 167166348) is cis-(1S,2R)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for cis-(1S,2R)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for cis-(1S,2R)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide is CN1CCN(c2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@@H]4C(N)=O)n3)c(C(F)(F)F)c2)CC1.

What is the InChIKey of cis-(1S,2R)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?

The InChIKey is NCWRQCYUUYGYAV-MAUKXSAKSA-N. The full InChI is InChI=1S/C23H29ClF3N7O/c1-33-8-10-34(11-9-33)14-6-7-19(16(12-14)23(25,26)27)31-22-29-13-17(24)21(32-22)30-18-5-3-2-4-15(18)20(28)35/h6-7,12-13,15,18H,2-5,8-11H2,1H3,(H2,28,35)(H2,29,30,31,32)/t15-,18+/m0/s1.

What are the key properties of cis-(1S,2R)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?

cis-(1S,2R)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 511.98 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 167166348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).