5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine

C23H28ClN6O2P — CID 175543402

IUPAC5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2OP(C)C)n1
InChIInChI=1S/C23H28ClN6O2P/c1-31-21-14-16(30-12-10-25-11-13-30)8-9-19(21)28-23-26-15-17(24)22(29-23)27-18-6-4-5-7-20(18)32-33(2)3/h4-9,14-15,25H,10-13H2,1-3H3,(H2,26,27,28,29)
InChIKeyUKOPUJIAKWDREP-UHFFFAOYSA-N
MW486.94 g/mol
LogP5.07
Rot. Bonds8

About 5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 175543402) has the molecular formula C23H28ClN6O2P and a molecular weight of 486.94 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID175543402
Molecular FormulaC23H28ClN6O2P
Molecular Weight486.94 g/mol
Exact Mass486.17
IUPAC Name5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2OP(C)C)n1
InChIInChI=1S/C23H28ClN6O2P/c1-31-21-14-16(30-12-10-25-11-13-30)8-9-19(21)28-23-26-15-17(24)22(29-23)27-18-6-4-5-7-20(18)32-33(2)3/h4-9,14-15,25H,10-13H2,1-3H3,(H2,26,27,28,29)
InChIKeyUKOPUJIAKWDREP-UHFFFAOYSA-N
XLogP5.07
TPSA83.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.94
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
CID 165394559
2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol
CID 177118070
5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310257
[2-[[5-chloro-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-iodooxy-dimethylphosphanium
CID 129110471
5-chloro-2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-(2-prop-1-en-2-ylphenyl)pyrimidine-2,4-diamine
CID 153308226
5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310176
2-N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-N-[2-[methyl(methylsulfanyl)amino]phenyl]pyrimidine-2,4-diamine
CID 166947576
1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 177118042
4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde
CID 166947531
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 56965976
N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497273

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine (CID 175543402) is 5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine is COc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2OP(C)C)n1.
What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is UKOPUJIAKWDREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN6O2P/c1-31-21-14-16(30-12-10-25-11-13-30)8-9-19(21)28-23-26-15-17(24)22(29-23)27-18-6-4-5-7-20(18)32-33(2)3/h4-9,14-15,25H,10-13H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 486.94 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 175543402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).