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

C23H26ClN6O3P — CID 146200666

IUPAC5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-pyridinyl]pyrimidine-2,4-diamine
SMILESCOc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccnc1N1CC2(COC2)C1
InChIInChI=1S/C23H26ClN6O3P/c1-32-19-17(8-9-25-21(19)30-11-23(12-30)13-33-14-23)28-22-26-10-15(24)20(29-22)27-16-6-4-5-7-18(16)34(2,3)31/h4-10H,11-14H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyXCMJWOLPKRQORR-UHFFFAOYSA-N
MW500.93 g/mol
LogP4.11
Rot. Bonds7

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

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 146200666) has the molecular formula C23H26ClN6O3P and a molecular weight of 500.93 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-pyridinyl]pyrimidine-2,4-diamine
PubChem CID146200666
Molecular FormulaC23H26ClN6O3P
Molecular Weight500.93 g/mol
Exact Mass500.15
IUPAC Name5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-pyridinyl]pyrimidine-2,4-diamine
SMILESCOc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccnc1N1CC2(COC2)C1
InChIInChI=1S/C23H26ClN6O3P/c1-32-19-17(8-9-25-21(19)30-11-23(12-30)13-33-14-23)28-22-26-10-15(24)20(29-22)27-16-6-4-5-7-18(16)34(2,3)31/h4-10H,11-14H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyXCMJWOLPKRQORR-UHFFFAOYSA-N
XLogP4.11
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.93
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-pyridinyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

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
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
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-2-N-[6-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155141702
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
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 90656912
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
5-chloro-2-N-cyclopentyl-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 71006827
2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane
CID 160740331
1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one
CID 167272762
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
5-chloro-2-N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 156501687

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-pyridinyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-pyridinyl]pyrimidine-2,4-diamine (CID 146200666) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-pyridinyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-pyridinyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-pyridinyl]pyrimidine-2,4-diamine is COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccnc1N1CC2(COC2)C1.
What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-pyridinyl]pyrimidine-2,4-diamine?
The InChIKey is XCMJWOLPKRQORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN6O3P/c1-32-19-17(8-9-25-21(19)30-11-23(12-30)13-33-14-23)28-22-26-10-15(24)20(29-22)27-16-6-4-5-7-18(16)34(2,3)31/h4-10H,11-14H2,1-3H3,(H2,25,26,27,28,29).
What are the key properties of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-pyridinyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 500.93 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 146200666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).