2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

C24H27Cl2N6OP — CID 155005239

IUPAC2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CC4(CC(N)C4)C3)c(Cl)c2)ncc1Cl
InChIInChI=1S/C24H27Cl2N6OP/c1-34(2,33)21-6-4-3-5-19(21)30-22-18(26)12-28-23(31-22)29-16-7-8-20(17(25)9-16)32-13-24(14-32)10-15(27)11-24/h3-9,12,15H,10-11,13-14,27H2,1-2H3,(H2,28,29,30,31)
InChIKeyJDZJOXMCDMRQKH-UHFFFAOYSA-N
MW517.40 g/mol
LogP5.45
Rot. Bonds6

About 2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 155005239) has the molecular formula C24H27Cl2N6OP and a molecular weight of 517.40 g/mol. Its IUPAC name is 2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
PubChem CID155005239
Molecular FormulaC24H27Cl2N6OP
Molecular Weight517.40 g/mol
Exact Mass516.14
IUPAC Name2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CC4(CC(N)C4)C3)c(Cl)c2)ncc1Cl
InChIInChI=1S/C24H27Cl2N6OP/c1-34(2,33)21-6-4-3-5-19(21)30-22-18(26)12-28-23(31-22)29-16-7-8-20(17(25)9-16)32-13-24(14-32)10-15(27)11-24/h3-9,12,15H,10-11,13-14,27H2,1-2H3,(H2,28,29,30,31)
InChIKeyJDZJOXMCDMRQKH-UHFFFAOYSA-N
XLogP5.45
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.40
LogP ≤ 55.45
H-Bond Donors ≤ 53
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

2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one
CID 155183929
tert-butyl 2-[7-[2-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate
CID 163463687
2-N-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 164771628
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 175205734
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(2-methoxyethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 175210555
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
CID 175205729
2-N-[3-amino-4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-2-methylprop-2-enamide;2-methylprop-2-enoyl chloride
CID 164954256
4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
CID 166150099
2-N-(3-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 71006703
2-N-[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155140105
4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine
CID 164820905
5-chloro-2-N-cyclopentyl-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 71006827

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 155005239) is 2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CC4(CC(N)C4)C3)c(Cl)c2)ncc1Cl.
What is the InChIKey of 2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The InChIKey is JDZJOXMCDMRQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N6OP/c1-34(2,33)21-6-4-3-5-19(21)30-22-18(26)12-28-23(31-22)29-16-7-8-20(17(25)9-16)32-13-24(14-32)10-15(27)11-24/h3-9,12,15H,10-11,13-14,27H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 517.40 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155005239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).