cis-(1S,2R)-2-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]cyclopentane-1-carboxamide

C28H40F2N8O2 — CID 164568514

About cis-(1S,2R)-2-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]cyclopentane-1-carboxamide

cis-(1S,2R)-2-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]cyclopentane-1-carboxamide (PubChem CID 164568514) has the molecular formula C28H40F2N8O2 and a molecular weight of 558.68 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]cyclopentane-1-carboxamide
• PubChem CID: 164568514
• Molecular Formula: C28H40F2N8O2
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.32
• IUPAC Name: cis-(1S,2R)-2-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]cyclopentane-1-carboxamide
• SMILES: Cc1cnc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC(F)F)nc1N[C@@H]1CCC[C@@H]1C(N)=O
• InChI: InChI=1S/C28H40F2N8O2/c1-18-17-32-28(35-26(18)33-22-5-3-4-21(22)25(31)39)34-23-7-6-20(16-24(23)40-27(29)30)37-10-8-19(9-11-37)38-14-12-36(2)13-15-38/h6-7,16-17,19,21-22,27H,3-5,8-15H2,1-2H3,(H2,31,39)(H2,32,33,34,35)/t21-,22+/m0/s1
• InChIKey: TWOAIHLNNQNMQJ-FCHUYYIVSA-N
• XLogP: 3.41
• TPSA: 111.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

The IUPAC name of cis-(1S,2R)-2-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]cyclopentane-1-carboxamide (CID 164568514) is cis-(1S,2R)-2-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]cyclopentane-1-carboxamide.

What is the SMILES notation for cis-(1S,2R)-2-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

The canonical SMILES for cis-(1S,2R)-2-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]cyclopentane-1-carboxamide is Cc1cnc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC(F)F)nc1N[C@@H]1CCC[C@@H]1C(N)=O.

What is the InChIKey of cis-(1S,2R)-2-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

The InChIKey is TWOAIHLNNQNMQJ-FCHUYYIVSA-N. The full InChI is InChI=1S/C28H40F2N8O2/c1-18-17-32-28(35-26(18)33-22-5-3-4-21(22)25(31)39)34-23-7-6-20(16-24(23)40-27(29)30)37-10-8-19(9-11-37)38-14-12-36(2)13-15-38/h6-7,16-17,19,21-22,27H,3-5,8-15H2,1-2H3,(H2,31,39)(H2,32,33,34,35)/t21-,22+/m0/s1.

What are the key properties of cis-(1S,2R)-2-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

cis-(1S,2R)-2-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 558.68 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 164568514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).