trans-(1R,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide

C23H30ClF2N7O2 — CID 170680703

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

trans-(1R,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (PubChem CID 170680703) has the molecular formula C23H30ClF2N7O2 and a molecular weight of 509.99 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 170680703
• Molecular Formula: C23H30ClF2N7O2
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.21
• IUPAC Name: trans-(1R,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)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(OC(F)F)c2)CC1
• InChI: InChI=1S/C23H30ClF2N7O2/c1-32-8-10-33(11-9-32)14-6-7-18(19(12-14)35-22(25)26)30-23-28-13-16(24)21(31-23)29-17-5-3-2-4-15(17)20(27)34/h6-7,12-13,15,17,22H,2-5,8-11H2,1H3,(H2,27,34)(H2,28,29,30,31)/t15-,17-/m1/s1
• InChIKey: JJTHSCCHAYXJHB-NVXWUHKLSA-N
• XLogP: 3.68
• TPSA: 108.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of trans-(1R,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (CID 170680703) is trans-(1R,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.

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

The canonical SMILES for trans-(1R,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)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(OC(F)F)c2)CC1.

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

The InChIKey is JJTHSCCHAYXJHB-NVXWUHKLSA-N. The full InChI is InChI=1S/C23H30ClF2N7O2/c1-32-8-10-33(11-9-32)14-6-7-18(19(12-14)35-22(25)26)30-23-28-13-16(24)21(31-23)29-17-5-3-2-4-15(17)20(27)34/h6-7,12-13,15,17,22H,2-5,8-11H2,1H3,(H2,27,34)(H2,28,29,30,31)/t15-,17-/m1/s1.

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

trans-(1R,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 509.99 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 170680703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).