2-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-ethyl-5-(4-oxopiperidin-1-yl)benzonitrile

C26H28ClN6O2P — CID 167272855

IUPAC2-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-ethyl-5-(4-oxopiperidin-1-yl)benzonitrile
SMILESCCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(C#N)cc1N1CCC(=O)CC1
InChIInChI=1S/C26H28ClN6O2P/c1-4-17-13-22(18(15-28)14-23(17)33-11-9-19(34)10-12-33)31-26-29-16-20(27)25(32-26)30-21-7-5-6-8-24(21)36(2,3)35/h5-8,13-14,16H,4,9-12H2,1-3H3,(H2,29,30,31,32)
InChIKeyZUKIDLPDYTYBSM-UHFFFAOYSA-N
MW522.98 g/mol
LogP5.47
Rot. Bonds7

About 2-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-ethyl-5-(4-oxopiperidin-1-yl)benzonitrile

2-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-ethyl-5-(4-oxopiperidin-1-yl)benzonitrile (PubChem CID 167272855) has the molecular formula C26H28ClN6O2P and a molecular weight of 522.98 g/mol. Its IUPAC name is 2-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-ethyl-5-(4-oxopiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-ethyl-5-(4-oxopiperidin-1-yl)benzonitrile
PubChem CID167272855
Molecular FormulaC26H28ClN6O2P
Molecular Weight522.98 g/mol
Exact Mass522.17
IUPAC Name2-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-ethyl-5-(4-oxopiperidin-1-yl)benzonitrile
SMILESCCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(C#N)cc1N1CCC(=O)CC1
InChIInChI=1S/C26H28ClN6O2P/c1-4-17-13-22(18(15-28)14-23(17)33-11-9-19(34)10-12-33)31-26-29-16-20(27)25(32-26)30-21-7-5-6-8-24(21)36(2,3)35/h5-8,13-14,16H,4,9-12H2,1-3H3,(H2,29,30,31,32)
InChIKeyZUKIDLPDYTYBSM-UHFFFAOYSA-N
XLogP5.47
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.98
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one
CID 167272762
7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 174055286
3-[4-[4-[3-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]butoxy]anilino]piperidine-2,6-dione
CID 172541459
2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one
CID 155183929
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 168750523
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-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 90656912
2-N-benzyl-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 156501683
5-chloro-2-N-[(2S)-4-[4-(dimethylamino)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 145311284
5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 172622538
3-[7-[[2-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172541385
4-N-(2-dimethylphosphorylphenyl)-2-N-(5-ethyl-2-methoxy-4-piperidin-1-ylphenyl)-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 167272753

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-ethyl-5-(4-oxopiperidin-1-yl)benzonitrile?
The IUPAC name of 2-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-ethyl-5-(4-oxopiperidin-1-yl)benzonitrile (CID 167272855) is 2-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-ethyl-5-(4-oxopiperidin-1-yl)benzonitrile.
What is the SMILES notation for 2-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-ethyl-5-(4-oxopiperidin-1-yl)benzonitrile?
The canonical SMILES for 2-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-ethyl-5-(4-oxopiperidin-1-yl)benzonitrile is CCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(C#N)cc1N1CCC(=O)CC1.
What is the InChIKey of 2-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-ethyl-5-(4-oxopiperidin-1-yl)benzonitrile?
The InChIKey is ZUKIDLPDYTYBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN6O2P/c1-4-17-13-22(18(15-28)14-23(17)33-11-9-19(34)10-12-33)31-26-29-16-20(27)25(32-26)30-21-7-5-6-8-24(21)36(2,3)35/h5-8,13-14,16H,4,9-12H2,1-3H3,(H2,29,30,31,32).
What are the key properties of 2-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-ethyl-5-(4-oxopiperidin-1-yl)benzonitrile?
2-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-ethyl-5-(4-oxopiperidin-1-yl)benzonitrile has a molecular weight of 522.98 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-ethyl-5-(4-oxopiperidin-1-yl)benzonitrile is sourced from PubChem (CID 167272855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).