5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide

C28H30Cl2F3N7O — CID 169085575

IUPAC5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide
SMILESCN1CCC(N2CCN(c3ccc(Nc4ncc(Cl)c(C(=O)Nc5c(Cl)cccc5C(F)(F)F)n4)cc3)CC2)CC1
InChIInChI=1S/C28H30Cl2F3N7O/c1-38-11-9-20(10-12-38)40-15-13-39(14-16-40)19-7-5-18(6-8-19)35-27-34-17-23(30)25(37-27)26(41)36-24-21(28(31,32)33)3-2-4-22(24)29/h2-8,17,20H,9-16H2,1H3,(H,36,41)(H,34,35,37)
InChIKeyOXWCFPOSBZONQV-UHFFFAOYSA-N
MW608.50 g/mol
LogP6.01
Rot. Bonds6

About 5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide

5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide (PubChem CID 169085575) has the molecular formula C28H30Cl2F3N7O and a molecular weight of 608.50 g/mol. Its IUPAC name is 5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide
PubChem CID169085575
Molecular FormulaC28H30Cl2F3N7O
Molecular Weight608.50 g/mol
Exact Mass607.18
IUPAC Name5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide
SMILESCN1CCC(N2CCN(c3ccc(Nc4ncc(Cl)c(C(=O)Nc5c(Cl)cccc5C(F)(F)F)n4)cc3)CC2)CC1
InChIInChI=1S/C28H30Cl2F3N7O/c1-38-11-9-20(10-12-38)40-15-13-39(14-16-40)19-7-5-18(6-8-19)35-27-34-17-23(30)25(37-27)26(41)36-24-21(28(31,32)33)3-2-4-22(24)29/h2-8,17,20H,9-16H2,1H3,(H,36,41)(H,34,35,37)
InChIKeyOXWCFPOSBZONQV-UHFFFAOYSA-N
XLogP6.01
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.50
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-4-[5-chloro-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 171559329
N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175753999
5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid
CID 169085574
N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 154573782
4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088908
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 170547389
4-(3,3-difluorobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 175467004
5-chloro-2-N-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 164618324
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 17444689
N-(2-chloro-6-methylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 155432590
3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide
CID 44526828
6-(2-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 137437129

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide (CID 169085575) is 5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide is CN1CCC(N2CCN(c3ccc(Nc4ncc(Cl)c(C(=O)Nc5c(Cl)cccc5C(F)(F)F)n4)cc3)CC2)CC1.
What is the InChIKey of 5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide?
The InChIKey is OXWCFPOSBZONQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2F3N7O/c1-38-11-9-20(10-12-38)40-15-13-39(14-16-40)19-7-5-18(6-8-19)35-27-34-17-23(30)25(37-27)26(41)36-24-21(28(31,32)33)3-2-4-22(24)29/h2-8,17,20H,9-16H2,1H3,(H,36,41)(H,34,35,37).
What are the key properties of 5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide?
5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide has a molecular weight of 608.50 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide is sourced from PubChem (CID 169085575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).