4-N-(2-dimethylphosphanylphenyl)-2-N-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-phenylpyrimidine-2,4-diamine

C35H43N6P — CID 142373173

IUPAC4-N-(2-dimethylphosphanylphenyl)-2-N-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-phenylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(-c3ccccc3)c(Nc3ccccc3P(C)C)n2)ccc1N1CCC2(CCN(C)CC2)CC1
InChIInChI=1S/C35H43N6P/c1-26-24-28(14-15-31(26)41-22-18-35(19-23-41)16-20-40(2)21-17-35)37-34-36-25-29(27-10-6-5-7-11-27)33(39-34)38-30-12-8-9-13-32(30)42(3)4/h5-15,24-25H,16-23H2,1-4H3,(H2,36,37,38,39)
InChIKeyRLUVDZAXGGBEGJ-UHFFFAOYSA-N
MW578.75 g/mol
LogP7.62
Rot. Bonds7

About 4-N-(2-dimethylphosphanylphenyl)-2-N-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-phenylpyrimidine-2,4-diamine

4-N-(2-dimethylphosphanylphenyl)-2-N-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-phenylpyrimidine-2,4-diamine (PubChem CID 142373173) has the molecular formula C35H43N6P and a molecular weight of 578.75 g/mol. Its IUPAC name is 4-N-(2-dimethylphosphanylphenyl)-2-N-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-dimethylphosphanylphenyl)-2-N-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-phenylpyrimidine-2,4-diamine
PubChem CID142373173
Molecular FormulaC35H43N6P
Molecular Weight578.75 g/mol
Exact Mass578.33
IUPAC Name4-N-(2-dimethylphosphanylphenyl)-2-N-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-phenylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(-c3ccccc3)c(Nc3ccccc3P(C)C)n2)ccc1N1CCC2(CCN(C)CC2)CC1
InChIInChI=1S/C35H43N6P/c1-26-24-28(14-15-31(26)41-22-18-35(19-23-41)16-20-40(2)21-17-35)37-34-36-25-29(27-10-6-5-7-11-27)33(39-34)38-30-12-8-9-13-32(30)42(3)4/h5-15,24-25H,16-23H2,1-4H3,(H2,36,37,38,39)
InChIKeyRLUVDZAXGGBEGJ-UHFFFAOYSA-N
XLogP7.62
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfinamide
CID 139555788
N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 139555785
5-chloro-2-N-[4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-3-methylphenyl]-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine
CID 155005303
5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one
CID 172622573
5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine
CID 162715760
5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(1H-indol-6-yl)pyrimidine-2,4-diamine
CID 175544803
CID 70880907
CID 70880907
N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 169275307
4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile
CID 169275281
5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 163206458
5-bromo-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]pyrimidine-2,4-diamine
CID 162715782
2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91394496

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-dimethylphosphanylphenyl)-2-N-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-dimethylphosphanylphenyl)-2-N-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-phenylpyrimidine-2,4-diamine (CID 142373173) is 4-N-(2-dimethylphosphanylphenyl)-2-N-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-dimethylphosphanylphenyl)-2-N-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-dimethylphosphanylphenyl)-2-N-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-phenylpyrimidine-2,4-diamine is Cc1cc(Nc2ncc(-c3ccccc3)c(Nc3ccccc3P(C)C)n2)ccc1N1CCC2(CCN(C)CC2)CC1.
What is the InChIKey of 4-N-(2-dimethylphosphanylphenyl)-2-N-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-phenylpyrimidine-2,4-diamine?
The InChIKey is RLUVDZAXGGBEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N6P/c1-26-24-28(14-15-31(26)41-22-18-35(19-23-41)16-20-40(2)21-17-35)37-34-36-25-29(27-10-6-5-7-11-27)33(39-34)38-30-12-8-9-13-32(30)42(3)4/h5-15,24-25H,16-23H2,1-4H3,(H2,36,37,38,39).
What are the key properties of 4-N-(2-dimethylphosphanylphenyl)-2-N-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-phenylpyrimidine-2,4-diamine?
4-N-(2-dimethylphosphanylphenyl)-2-N-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-phenylpyrimidine-2,4-diamine has a molecular weight of 578.75 g/mol, XLogP of 7.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-dimethylphosphanylphenyl)-2-N-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 142373173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).