(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

C37H51ClN9O3P — CID 176856571

IUPAC(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
SMILESCOc1cc(N2CCC(N3CCNCC3)CC2)c(NC(=O)/C=C/CN2CCCCC2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C37H51ClN9O3P/c1-50-33-25-32(47-20-13-27(14-21-47)46-22-15-39-16-23-46)30(41-35(48)12-9-19-45-17-7-4-8-18-45)24-31(33)43-37-40-26-28(38)36(44-37)42-29-10-5-6-11-34(29)51(2,3)49/h5-6,9-12,24-27,39H,4,7-8,13-23H2,1-3H3,(H,41,48)(H2,40,42,43,44)/b12-9+
InChIKeyLUNNZLNZBHJLHR-FMIVXFBMSA-N
MW736.30 g/mol
LogP5.73
Rot. Bonds12

About (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

(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 (PubChem CID 176856571) has the molecular formula C37H51ClN9O3P and a molecular weight of 736.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176856571
Molecular FormulaC37H51ClN9O3P
Molecular Weight736.30 g/mol
Exact Mass735.35
IUPAC Name(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
SMILESCOc1cc(N2CCC(N3CCNCC3)CC2)c(NC(=O)/C=C/CN2CCCCC2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C37H51ClN9O3P/c1-50-33-25-32(47-20-13-27(14-21-47)46-22-15-39-16-23-46)30(41-35(48)12-9-19-45-17-7-4-8-18-45)24-31(33)43-37-40-26-28(38)36(44-37)42-29-10-5-6-11-34(29)51(2,3)49/h5-6,9-12,24-27,39H,4,7-8,13-23H2,1-3H3,(H,41,48)(H2,40,42,43,44)/b12-9+
InChIKeyLUNNZLNZBHJLHR-FMIVXFBMSA-N
XLogP5.73
TPSA126.99 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.30
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 175205734
tert-butyl 4-[1-[2-acetyl-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 167273696
(E)-3-chloro-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide
CID 118129355
4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-5-(triazol-1-yl)pyrimidine-2,4-diamine
CID 172541393
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]-4-methoxybut-2-ynamide
CID 118129114
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 90656912
[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone
CID 177118027
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide
CID 123398439
N-[5-[(4-anilino-5-chloropyrimidin-2-yl)amino]-4-methoxy-2-piperazin-1-ylphenyl]acetamide
CID 177118033
N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 89182819
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 168750523

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(N2CCC(N3CCNCC3)CC2)c(NC(=O)/C=C/CN2CCCCC2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.
What is the InChIKey of (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?
The InChIKey is LUNNZLNZBHJLHR-FMIVXFBMSA-N. The full InChI is InChI=1S/C37H51ClN9O3P/c1-50-33-25-32(47-20-13-27(14-21-47)46-22-15-39-16-23-46)30(41-35(48)12-9-19-45-17-7-4-8-18-45)24-31(33)43-37-40-26-28(38)36(44-37)42-29-10-5-6-11-34(29)51(2,3)49/h5-6,9-12,24-27,39H,4,7-8,13-23H2,1-3H3,(H,41,48)(H2,40,42,43,44)/b12-9+.
What are the key properties of (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?
(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 has a molecular weight of 736.30 g/mol, XLogP of 5.73, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176856571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).