5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-piperazin-1-ylpiperidin-1-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine

C29H37ClN7O2P — CID 145311255

IUPAC5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-piperazin-1-ylpiperidin-1-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCNCC4)CC3)c3c2OCC3)ncc1Cl
InChIInChI=1S/C29H37ClN7O2P/c1-40(2,38)26-6-4-3-5-23(26)33-28-22(30)19-32-29(35-28)34-24-7-8-25(21-11-18-39-27(21)24)37-14-9-20(10-15-37)36-16-12-31-13-17-36/h3-8,19-20,31H,9-18H2,1-2H3,(H2,32,33,34,35)
InChIKeyLDMMEBQGEJPBSW-UHFFFAOYSA-N
MW582.09 g/mol
LogP4.67
Rot. Bonds7

About 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-piperazin-1-ylpiperidin-1-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-piperazin-1-ylpiperidin-1-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine (PubChem CID 145311255) has the molecular formula C29H37ClN7O2P and a molecular weight of 582.09 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-piperazin-1-ylpiperidin-1-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-piperazin-1-ylpiperidin-1-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine
PubChem CID145311255
Molecular FormulaC29H37ClN7O2P
Molecular Weight582.09 g/mol
Exact Mass581.24
IUPAC Name5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-piperazin-1-ylpiperidin-1-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCNCC4)CC3)c3c2OCC3)ncc1Cl
InChIInChI=1S/C29H37ClN7O2P/c1-40(2,38)26-6-4-3-5-23(26)33-28-22(30)19-32-29(35-28)34-24-7-8-25(21-11-18-39-27(21)24)37-14-9-20(10-15-37)36-16-12-31-13-17-36/h3-8,19-20,31H,9-18H2,1-2H3,(H2,32,33,34,35)
InChIKeyLDMMEBQGEJPBSW-UHFFFAOYSA-N
XLogP4.67
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.09
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-piperazin-1-ylpiperidin-1-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine 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

Brigatinib
CID 68165256
5-Chloro-N2-(4-(4-(dimethylamino)-1-piperidinyl)-2-methoxyphenyl)-N4-(2-(dimethylphosphinyl)phenyl)-2,4-pyrimidinediamine
CID 57390074
Iruplinalkib
CID 118639856
5-chloranyl-~{N}2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155920468
Jak3-IN-1
CID 92042864
2-[4-[4-[[5-Chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanol
CID 44515722
Alk-IN-12
CID 56966833
5-chloro-4-N-(2-diethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 68165302
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 68165311
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 68165322
5-chloro-2-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 68165327
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 68165354

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-piperazin-1-ylpiperidin-1-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-piperazin-1-ylpiperidin-1-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine (CID 145311255) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-piperazin-1-ylpiperidin-1-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-piperazin-1-ylpiperidin-1-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-piperazin-1-ylpiperidin-1-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine is CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCNCC4)CC3)c3c2OCC3)ncc1Cl.
What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-piperazin-1-ylpiperidin-1-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine?
The InChIKey is LDMMEBQGEJPBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN7O2P/c1-40(2,38)26-6-4-3-5-23(26)33-28-22(30)19-32-29(35-28)34-24-7-8-25(21-11-18-39-27(21)24)37-14-9-20(10-15-37)36-16-12-31-13-17-36/h3-8,19-20,31H,9-18H2,1-2H3,(H2,32,33,34,35).
What are the key properties of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-piperazin-1-ylpiperidin-1-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-piperazin-1-ylpiperidin-1-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine has a molecular weight of 582.09 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-piperazin-1-ylpiperidin-1-yl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 145311255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).