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

C27H37ClF2N8O2 — CID 170680698

IUPACcis-(1S,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
SMILESCN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(N[C@@H]5CCC[C@@H]5C(N)=O)n4)c(OC(F)F)c3)CC2)CC1
InChIInChI=1S/C27H37ClF2N8O2/c1-36-11-13-38(14-12-36)17-7-9-37(10-8-17)18-5-6-22(23(15-18)40-26(29)30)34-27-32-16-20(28)25(35-27)33-21-4-2-3-19(21)24(31)39/h5-6,15-17,19,21,26H,2-4,7-14H2,1H3,(H2,31,39)(H2,32,33,34,35)/t19-,21+/m0/s1
InChIKeyBIZJKGZTEICSGU-PZJWPPBQSA-N
MW579.10 g/mol
LogP3.76
Rot. Bonds9

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

cis-(1S,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (PubChem CID 170680698) has the molecular formula C27H37ClF2N8O2 and a molecular weight of 579.10 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
PubChem CID170680698
Molecular FormulaC27H37ClF2N8O2
Molecular Weight579.10 g/mol
Exact Mass578.27
IUPAC Namecis-(1S,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
SMILESCN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(N[C@@H]5CCC[C@@H]5C(N)=O)n4)c(OC(F)F)c3)CC2)CC1
InChIInChI=1S/C27H37ClF2N8O2/c1-36-11-13-38(14-12-36)17-7-9-37(10-8-17)18-5-6-22(23(15-18)40-26(29)30)34-27-32-16-20(28)25(35-27)33-21-4-2-3-19(21)24(31)39/h5-6,15-17,19,21,26H,2-4,7-14H2,1H3,(H2,31,39)(H2,32,33,34,35)/t19-,21+/m0/s1
InChIKeyBIZJKGZTEICSGU-PZJWPPBQSA-N
XLogP3.76
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.10
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze cis-(1S,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (CID 170680698) is cis-(1S,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(N[C@@H]5CCC[C@@H]5C(N)=O)n4)c(OC(F)F)c3)CC2)CC1.
What is the InChIKey of cis-(1S,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The InChIKey is BIZJKGZTEICSGU-PZJWPPBQSA-N. The full InChI is InChI=1S/C27H37ClF2N8O2/c1-36-11-13-38(14-12-36)17-7-9-37(10-8-17)18-5-6-22(23(15-18)40-26(29)30)34-27-32-16-20(28)25(35-27)33-21-4-2-3-19(21)24(31)39/h5-6,15-17,19,21,26H,2-4,7-14H2,1H3,(H2,31,39)(H2,32,33,34,35)/t19-,21+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
cis-(1S,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 579.10 g/mol, XLogP of 3.76, 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-[[5-chloro-2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 170680698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).