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

C27H34ClN6OP — CID 142373176

IUPAC5-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
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc1N1CCC2(CC1)CN(C)C2
InChIInChI=1S/C27H34ClN6OP/c1-19-15-20(9-10-23(19)34-13-11-27(12-14-34)17-33(2)18-27)30-26-29-16-21(28)25(32-26)31-22-7-5-6-8-24(22)36(3,4)35/h5-10,15-16H,11-14,17-18H2,1-4H3,(H2,29,30,31,32)
InChIKeyVRUAZPRSKFJWHU-UHFFFAOYSA-N
MW525.04 g/mol
LogP5.71
Rot. Bonds6

About 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

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 (PubChem CID 142373176) has the molecular formula C27H34ClN6OP and a molecular weight of 525.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID142373176
Molecular FormulaC27H34ClN6OP
Molecular Weight525.04 g/mol
Exact Mass524.22
IUPAC Name5-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
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc1N1CCC2(CC1)CN(C)C2
InChIInChI=1S/C27H34ClN6OP/c1-19-15-20(9-10-23(19)34-13-11-27(12-14-34)17-33(2)18-27)30-26-29-16-21(28)25(32-26)31-22-7-5-6-8-24(22)36(3,4)35/h5-10,15-16H,11-14,17-18H2,1-4H3,(H2,29,30,31,32)
InChIKeyVRUAZPRSKFJWHU-UHFFFAOYSA-N
XLogP5.71
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.04
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 166631248
5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 56946521
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-[[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475648
2-N-[3-bromo-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 142373140
5-chloro-4-N-(2-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 155665807
5-chloro-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 155665808
5-chloro-4-N-(2-methylphenyl)-2-N-pyridin-3-ylpyrimidine-2,4-diamine
CID 155665818
5-chloro-4-N-(2-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
CID 155665833
5-chloro-4-N-(2-methylphenyl)-2-N-pyridin-2-ylpyrimidine-2,4-diamine
CID 155665846
5-chloro-4-N-(3-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
CID 155665859
5-chloro-4-N-(2-methylphenyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidine-2,4-diamine
CID 155665864

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc1N1CCC2(CC1)CN(C)C2.
What is the InChIKey of 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?
The InChIKey is VRUAZPRSKFJWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN6OP/c1-19-15-20(9-10-23(19)34-13-11-27(12-14-34)17-33(2)18-27)30-26-29-16-21(28)25(32-26)31-22-7-5-6-8-24(22)36(3,4)35/h5-10,15-16H,11-14,17-18H2,1-4H3,(H2,29,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 525.04 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 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-[3-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 142373176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).