[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone

C25H29ClN5O3P — CID 177118027

IUPAC[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone
SMILESCOc1cc(C(=O)C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C25H29ClN5O3P/c1-34-21-14-17(23(32)16-10-12-27-13-11-16)8-9-19(21)30-25-28-15-18(26)24(31-25)29-20-6-4-5-7-22(20)35(2,3)33/h4-9,14-16,27H,10-13H2,1-3H3,(H2,28,29,30,31)
InChIKeyOUDUSEUQNMCEEL-UHFFFAOYSA-N
MW513.97 g/mol
LogP5.06
Rot. Bonds8

About [4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone

[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone (PubChem CID 177118027) has the molecular formula C25H29ClN5O3P and a molecular weight of 513.97 g/mol. Its IUPAC name is [4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone
PubChem CID177118027
Molecular FormulaC25H29ClN5O3P
Molecular Weight513.97 g/mol
Exact Mass513.17
IUPAC Name[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone
SMILESCOc1cc(C(=O)C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C25H29ClN5O3P/c1-34-21-14-17(23(32)16-10-12-27-13-11-16)8-9-19(21)30-25-28-15-18(26)24(31-25)29-20-6-4-5-7-22(20)35(2,3)33/h4-9,14-16,27H,10-13H2,1-3H3,(H2,28,29,30,31)
InChIKeyOUDUSEUQNMCEEL-UHFFFAOYSA-N
XLogP5.06
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.97
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-methylpropanoic acid
CID 155151205
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
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide
CID 176856572
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
4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
CID 166150099
(E)-3-chloro-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide
CID 118129355
7-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-7,7-dideuterioheptan-1-ol
CID 165166564
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 90656912
(E)-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-4-piperidin-1-ylbut-2-enamide
CID 176856571
2-N-(5-amino-4-but-1-ynyl-2-methoxyphenyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 90066353
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 168750523
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 70977785

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone?
The IUPAC name of [4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone (CID 177118027) is [4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone.
What is the SMILES notation for [4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone?
The canonical SMILES for [4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone is COc1cc(C(=O)C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.
What is the InChIKey of [4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone?
The InChIKey is OUDUSEUQNMCEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN5O3P/c1-34-21-14-17(23(32)16-10-12-27-13-11-16)8-9-19(21)30-25-28-15-18(26)24(31-25)29-20-6-4-5-7-22(20)35(2,3)33/h4-9,14-16,27H,10-13H2,1-3H3,(H2,28,29,30,31).
What are the key properties of [4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone?
[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone has a molecular weight of 513.97 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone is sourced from PubChem (CID 177118027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).