5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C29H36ClF3N7OP — CID 166633242

IUPAC5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C29H36ClF3N7OP/c1-38-14-16-39(17-15-38)21-10-12-40(13-11-21)25-9-8-20(18-22(25)29(31,32)33)35-28-34-19-23(30)27(37-28)36-24-6-4-5-7-26(24)42(2,3)41/h4-9,18-19,21H,10-17H2,1-3H3,(H2,34,35,36,37)
InChIKeyOWXFKOXKEBQGAQ-UHFFFAOYSA-N
MW622.08 g/mol
LogP6.10
Rot. Bonds7

About 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 166633242) has the molecular formula C29H36ClF3N7OP and a molecular weight of 622.08 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID166633242
Molecular FormulaC29H36ClF3N7OP
Molecular Weight622.08 g/mol
Exact Mass621.24
IUPAC Name5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C29H36ClF3N7OP/c1-38-14-16-39(17-15-38)21-10-12-40(13-11-21)25-9-8-20(18-22(25)29(31,32)33)35-28-34-19-23(30)27(37-28)36-24-6-4-5-7-26(24)42(2,3)41/h4-9,18-19,21H,10-17H2,1-3H3,(H2,34,35,36,37)
InChIKeyOWXFKOXKEBQGAQ-UHFFFAOYSA-N
XLogP6.10
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.08
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768862
5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 163184841
N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475667
5-chloro-2-N-[2,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 166627448
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 166631248
6-Chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene
CID 56946619
N-(3-fluoro-2-methylphenyl)-6-piperidin-1-yl-2-[4-[3-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-amine
CID 57394238
N-[3-[[[2-[4-(4-acetylpiperazin-1-yl)-3,5-difluoroanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475632
N-[3-[[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475648
N-[3-[[[5-chloro-2-[2,5-difluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475675
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide
CID 141464431
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine
CID 142373176

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 166633242) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is OWXFKOXKEBQGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClF3N7OP/c1-38-14-16-39(17-15-38)21-10-12-40(13-11-21)25-9-8-20(18-22(25)29(31,32)33)35-28-34-19-23(30)27(37-28)36-24-6-4-5-7-26(24)42(2,3)41/h4-9,18-19,21H,10-17H2,1-3H3,(H2,34,35,36,37).
What are the key properties of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 622.08 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166633242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).