2-(cyclopentylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide

C31H36F3N7O2 — CID 90655287

IUPAC2-(cyclopentylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(NC2CCCC2)nc1
InChIInChI=1S/C31H36F3N7O2/c1-20-7-8-21(15-27(20)39-29(43)23-17-35-30(36-18-23)38-24-5-3-4-6-24)28(42)37-25-10-9-22(26(16-25)31(32,33)34)19-41-13-11-40(2)12-14-41/h7-10,15-18,24H,3-6,11-14,19H2,1-2H3,(H,37,42)(H,39,43)(H,35,36,38)
InChIKeyJXOIGPHKYOVJJX-UHFFFAOYSA-N
MW595.67 g/mol
LogP5.41
Rot. Bonds8

About 2-(cyclopentylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide

2-(cyclopentylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide (PubChem CID 90655287) has the molecular formula C31H36F3N7O2 and a molecular weight of 595.67 g/mol. Its IUPAC name is 2-(cyclopentylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(cyclopentylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
PubChem CID90655287
Molecular FormulaC31H36F3N7O2
Molecular Weight595.67 g/mol
Exact Mass595.29
IUPAC Name2-(cyclopentylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(NC2CCCC2)nc1
InChIInChI=1S/C31H36F3N7O2/c1-20-7-8-21(15-27(20)39-29(43)23-17-35-30(36-18-23)38-24-5-3-4-6-24)28(42)37-25-10-9-22(26(16-25)31(32,33)34)19-41-13-11-40(2)12-14-41/h7-10,15-18,24H,3-6,11-14,19H2,1-2H3,(H,37,42)(H,39,43)(H,35,36,38)
InChIKeyJXOIGPHKYOVJJX-UHFFFAOYSA-N
XLogP5.41
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(cyclopentylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide (CID 90655287) is 2-(cyclopentylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(cyclopentylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(cyclopentylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(NC2CCCC2)nc1.
What is the InChIKey of 2-(cyclopentylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
The InChIKey is JXOIGPHKYOVJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N7O2/c1-20-7-8-21(15-27(20)39-29(43)23-17-35-30(36-18-23)38-24-5-3-4-6-24)28(42)37-25-10-9-22(26(16-25)31(32,33)34)19-41-13-11-40(2)12-14-41/h7-10,15-18,24H,3-6,11-14,19H2,1-2H3,(H,37,42)(H,39,43)(H,35,36,38).
What are the key properties of 2-(cyclopentylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
2-(cyclopentylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide has a molecular weight of 595.67 g/mol, XLogP of 5.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 90655287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).