5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(propan-2-ylamino)ethyl]phenyl]pyrimidine-2,4-diamine

C25H33ClN5O2P — CID 168750483

IUPAC5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(propan-2-ylamino)ethyl]phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(CCNC(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C25H33ClN5O2P/c1-16(2)27-12-11-18-14-22(33-4)21(13-17(18)3)30-25-28-15-19(26)24(31-25)29-20-9-7-8-10-23(20)34(5,6)32/h7-10,13-16,27H,11-12H2,1-6H3,(H2,28,29,30,31)
InChIKeyDQIXUOHYSCXOOF-UHFFFAOYSA-N
MW502.00 g/mol
LogP5.72
Rot. Bonds10

About 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(propan-2-ylamino)ethyl]phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(propan-2-ylamino)ethyl]phenyl]pyrimidine-2,4-diamine (PubChem CID 168750483) has the molecular formula C25H33ClN5O2P and a molecular weight of 502.00 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(propan-2-ylamino)ethyl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(propan-2-ylamino)ethyl]phenyl]pyrimidine-2,4-diamine
PubChem CID168750483
Molecular FormulaC25H33ClN5O2P
Molecular Weight502.00 g/mol
Exact Mass501.21
IUPAC Name5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(propan-2-ylamino)ethyl]phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(CCNC(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C25H33ClN5O2P/c1-16(2)27-12-11-18-14-22(33-4)21(13-17(18)3)30-25-28-15-19(26)24(31-25)29-20-9-7-8-10-23(20)34(5,6)32/h7-10,13-16,27H,11-12H2,1-6H3,(H2,28,29,30,31)
InChIKeyDQIXUOHYSCXOOF-UHFFFAOYSA-N
XLogP5.72
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.00
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(propan-2-ylamino)ethyl]phenyl]pyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 168750523
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-[[ethenyl(methyl)phosphoryl]methyl]-2-methoxyphenyl]pyrimidine-2,4-diamine
CID 89261726
N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 89182819
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 90656912
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
5-chloro-2-N-[8-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 134564287
2-N-(5-amino-4-but-1-ynyl-2-methoxyphenyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 90066353
1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one
CID 167272762
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-[[di(propan-2-yl)amino]methyl]prop-2-enamide
CID 89156301
N-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide
CID 89261735
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 153297159
2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-methylpropanoic acid
CID 155151205

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(propan-2-ylamino)ethyl]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(propan-2-ylamino)ethyl]phenyl]pyrimidine-2,4-diamine (CID 168750483) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(propan-2-ylamino)ethyl]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(propan-2-ylamino)ethyl]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(propan-2-ylamino)ethyl]phenyl]pyrimidine-2,4-diamine is COc1cc(CCNC(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.
What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(propan-2-ylamino)ethyl]phenyl]pyrimidine-2,4-diamine?
The InChIKey is DQIXUOHYSCXOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN5O2P/c1-16(2)27-12-11-18-14-22(33-4)21(13-17(18)3)30-25-28-15-19(26)24(31-25)29-20-9-7-8-10-23(20)34(5,6)32/h7-10,13-16,27H,11-12H2,1-6H3,(H2,28,29,30,31).
What are the key properties of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(propan-2-ylamino)ethyl]phenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(propan-2-ylamino)ethyl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 502.00 g/mol, XLogP of 5.72, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(propan-2-ylamino)ethyl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 168750483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).