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

C28H39ClF2N8O2 — CID 170680743

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

(2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (PubChem CID 170680743) has the molecular formula C28H39ClF2N8O2 and a molecular weight of 593.12 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 170680743
• Molecular Formula: C28H39ClF2N8O2
• Molecular Weight: 593.12 g/mol
• Exact Mass: 592.29
• IUPAC Name: (2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
• SMILES: CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(N[C@@H]5CCCCC5C(N)=O)n4)c(OC(F)F)c3)CC2)CC1
• InChI: InChI=1S/C28H39ClF2N8O2/c1-37-12-14-39(15-13-37)18-8-10-38(11-9-18)19-6-7-23(24(16-19)41-27(30)31)35-28-33-17-21(29)26(36-28)34-22-5-3-2-4-20(22)25(32)40/h6-7,16-18,20,22,27H,2-5,8-15H2,1H3,(H2,32,40)(H2,33,34,35,36)/t20?,22-/m1/s1
• InChIKey: HAZPCLGGCGLYMS-LWMIZPGFSA-N
• XLogP: 4.15
• TPSA: 111.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.12
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (CID 170680743) is (2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.

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

The canonical SMILES for (2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide is CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(N[C@@H]5CCCCC5C(N)=O)n4)c(OC(F)F)c3)CC2)CC1.

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

The InChIKey is HAZPCLGGCGLYMS-LWMIZPGFSA-N. The full InChI is InChI=1S/C28H39ClF2N8O2/c1-37-12-14-39(15-13-37)18-8-10-38(11-9-18)19-6-7-23(24(16-19)41-27(30)31)35-28-33-17-21(29)26(36-28)34-22-5-3-2-4-20(22)25(32)40/h6-7,16-18,20,22,27H,2-5,8-15H2,1H3,(H2,32,40)(H2,33,34,35,36)/t20?,22-/m1/s1.

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

(2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 593.12 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 170680743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).