1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one

C26H31ClN5O3P — CID 167272762

IUPAC1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one
SMILESCCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(=O)CC1
InChIInChI=1S/C26H31ClN5O3P/c1-5-17-14-21(23(35-2)15-22(17)32-12-10-18(33)11-13-32)30-26-28-16-19(27)25(31-26)29-20-8-6-7-9-24(20)36(3,4)34/h6-9,14-16H,5,10-13H2,1-4H3,(H2,28,29,30,31)
InChIKeyNGMKPDJVWGDPGQ-UHFFFAOYSA-N
MW527.99 g/mol
LogP5.61
Rot. Bonds8

About 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one

1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one (PubChem CID 167272762) has the molecular formula C26H31ClN5O3P and a molecular weight of 527.99 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one
PubChem CID167272762
Molecular FormulaC26H31ClN5O3P
Molecular Weight527.99 g/mol
Exact Mass527.19
IUPAC Name1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one
SMILESCCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(=O)CC1
InChIInChI=1S/C26H31ClN5O3P/c1-5-17-14-21(23(35-2)15-22(17)32-12-10-18(33)11-13-32)30-26-28-16-19(27)25(31-26)29-20-8-6-7-9-24(20)36(3,4)34/h6-9,14-16H,5,10-13H2,1-4H3,(H2,28,29,30,31)
InChIKeyNGMKPDJVWGDPGQ-UHFFFAOYSA-N
XLogP5.61
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.99
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one with MolForge

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Related Compounds

2-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-ethyl-5-(4-oxopiperidin-1-yl)benzonitrile
CID 167272855
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-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 90656912
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
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
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
8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-7-methoxy-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 153297153
5-chloro-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155240202
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-[8-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 134564287
5-chloro-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 163733163
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one?
The IUPAC name of 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one (CID 167272762) is 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one.
What is the SMILES notation for 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one?
The canonical SMILES for 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one is CCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(=O)CC1.
What is the InChIKey of 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one?
The InChIKey is NGMKPDJVWGDPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN5O3P/c1-5-17-14-21(23(35-2)15-22(17)32-12-10-18(33)11-13-32)30-26-28-16-19(27)25(31-26)29-20-8-6-7-9-24(20)36(3,4)34/h6-9,14-16H,5,10-13H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one?
1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one has a molecular weight of 527.99 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one is sourced from PubChem (CID 167272762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).