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

C32H32F3N7O2 — CID 90655289

IUPAC2-anilino-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(Nc2ccccc2)nc1
InChIInChI=1S/C32H32F3N7O2/c1-21-8-9-22(16-28(21)40-30(44)24-18-36-31(37-19-24)39-25-6-4-3-5-7-25)29(43)38-26-11-10-23(27(17-26)32(33,34)35)20-42-14-12-41(2)13-15-42/h3-11,16-19H,12-15,20H2,1-2H3,(H,38,43)(H,40,44)(H,36,37,39)
InChIKeyPHBGPFOCLNZBNW-UHFFFAOYSA-N
MW603.65 g/mol
LogP5.80
Rot. Bonds8

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

2-anilino-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide (PubChem CID 90655289) has the molecular formula C32H32F3N7O2 and a molecular weight of 603.65 g/mol. Its IUPAC name is 2-anilino-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-anilino-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
PubChem CID90655289
Molecular FormulaC32H32F3N7O2
Molecular Weight603.65 g/mol
Exact Mass603.26
IUPAC Name2-anilino-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(Nc2ccccc2)nc1
InChIInChI=1S/C32H32F3N7O2/c1-21-8-9-22(16-28(21)40-30(44)24-18-36-31(37-19-24)39-25-6-4-3-5-7-25)29(43)38-26-11-10-23(27(17-26)32(33,34)35)20-42-14-12-41(2)13-15-42/h3-11,16-19H,12-15,20H2,1-2H3,(H,38,43)(H,40,44)(H,36,37,39)
InChIKeyPHBGPFOCLNZBNW-UHFFFAOYSA-N
XLogP5.80
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-anilino-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide (CID 90655289) is 2-anilino-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-anilino-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-anilino-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(Nc2ccccc2)nc1.
What is the InChIKey of 2-anilino-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
The InChIKey is PHBGPFOCLNZBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O2/c1-21-8-9-22(16-28(21)40-30(44)24-18-36-31(37-19-24)39-25-6-4-3-5-7-25)29(43)38-26-11-10-23(27(17-26)32(33,34)35)20-42-14-12-41(2)13-15-42/h3-11,16-19H,12-15,20H2,1-2H3,(H,38,43)(H,40,44)(H,36,37,39).
What are the key properties of 2-anilino-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
2-anilino-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide has a molecular weight of 603.65 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 90655289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).