2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one

C26H30ClN6O2P — CID 155183929

IUPAC2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one
SMILESCP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CC4(CCC(=O)CC4)C3)c(N)c2)ncc1Cl
InChIInChI=1S/C26H30ClN6O2P/c1-36(2,35)23-6-4-3-5-21(23)31-24-19(27)14-29-25(32-24)30-17-7-8-22(20(28)13-17)33-15-26(16-33)11-9-18(34)10-12-26/h3-8,13-14H,9-12,15-16,28H2,1-2H3,(H2,29,30,31,32)
InChIKeyIDDDLWWOBVUIPE-UHFFFAOYSA-N
MW524.99 g/mol
LogP5.40
Rot. Bonds6

About 2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one

2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one (PubChem CID 155183929) has the molecular formula C26H30ClN6O2P and a molecular weight of 524.99 g/mol. Its IUPAC name is 2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one.

Molecular Properties

Compound Name2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one
PubChem CID155183929
Molecular FormulaC26H30ClN6O2P
Molecular Weight524.99 g/mol
Exact Mass524.19
IUPAC Name2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one
SMILESCP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CC4(CCC(=O)CC4)C3)c(N)c2)ncc1Cl
InChIInChI=1S/C26H30ClN6O2P/c1-36(2,35)23-6-4-3-5-21(23)31-24-19(27)14-29-25(32-24)30-17-7-8-22(20(28)13-17)33-15-26(16-33)11-9-18(34)10-12-26/h3-8,13-14H,9-12,15-16,28H2,1-2H3,(H2,29,30,31,32)
InChIKeyIDDDLWWOBVUIPE-UHFFFAOYSA-N
XLogP5.40
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.99
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine
CID 164820905
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-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(6-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]pyrimidine-2,4-diamine
CID 146200696
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-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-ethyl-5-(4-oxopiperidin-1-yl)benzonitrile
CID 167272855
1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one
CID 167272762
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(2-methoxyethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 175210555
4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
CID 166150099
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one?
The IUPAC name of 2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one (CID 155183929) is 2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one.
What is the SMILES notation for 2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one?
The canonical SMILES for 2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one is CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CC4(CCC(=O)CC4)C3)c(N)c2)ncc1Cl.
What is the InChIKey of 2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one?
The InChIKey is IDDDLWWOBVUIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN6O2P/c1-36(2,35)23-6-4-3-5-21(23)31-24-19(27)14-29-25(32-24)30-17-7-8-22(20(28)13-17)33-15-26(16-33)11-9-18(34)10-12-26/h3-8,13-14H,9-12,15-16,28H2,1-2H3,(H2,29,30,31,32).
What are the key properties of 2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one?
2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one has a molecular weight of 524.99 g/mol, XLogP of 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one is sourced from PubChem (CID 155183929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).