8-[(2,5-dichloropyrimidin-4-yl)amino]-2-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,4-dihydroisoquinolin-1-one

C24H31Cl2N7O — CID 143189501

IUPAC8-[(2,5-dichloropyrimidin-4-yl)amino]-2-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCN(C2CCN(c3ccc(Nc4nc(Cl)ncc4Cl)c4c3CCN(C)C4=O)CC2)CC1
InChIInChI=1S/C24H31Cl2N7O/c1-30-11-13-32(14-12-30)16-5-9-33(10-6-16)20-4-3-19(21-17(20)7-8-31(2)23(21)34)28-22-18(25)15-27-24(26)29-22/h3-4,15-16H,5-14H2,1-2H3,(H,27,28,29)
InChIKeyCIRPPXQRQXXSPR-UHFFFAOYSA-N
MW504.47 g/mol
LogP3.37
Rot. Bonds4

About 8-[(2,5-dichloropyrimidin-4-yl)amino]-2-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,4-dihydroisoquinolin-1-one

8-[(2,5-dichloropyrimidin-4-yl)amino]-2-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 143189501) has the molecular formula C24H31Cl2N7O and a molecular weight of 504.47 g/mol. Its IUPAC name is 8-[(2,5-dichloropyrimidin-4-yl)amino]-2-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-[(2,5-dichloropyrimidin-4-yl)amino]-2-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID143189501
Molecular FormulaC24H31Cl2N7O
Molecular Weight504.47 g/mol
Exact Mass503.20
IUPAC Name8-[(2,5-dichloropyrimidin-4-yl)amino]-2-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCN(C2CCN(c3ccc(Nc4nc(Cl)ncc4Cl)c4c3CCN(C)C4=O)CC2)CC1
InChIInChI=1S/C24H31Cl2N7O/c1-30-11-13-32(14-12-30)16-5-9-33(10-6-16)20-4-3-19(21-17(20)7-8-31(2)23(21)34)28-22-18(25)15-27-24(26)29-22/h3-4,15-16H,5-14H2,1-2H3,(H,27,28,29)
InChIKeyCIRPPXQRQXXSPR-UHFFFAOYSA-N
XLogP3.37
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[(2,5-dichloropyrimidin-4-yl)amino]-2-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,4-dihydroisoquinolin-1-one 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

7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-isoindol-1-one
CID 59849220
7-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one
CID 67037606
7-[[5-chloro-2-[2-methoxy-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one
CID 67037767
7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)-3H-isoindol-1-one
CID 59849193
4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
CID 59849181
N-[4-chloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 170547356
N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395140
5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine
CID 162715760
N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395106
N-[4-chloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 170547398
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
CID 175205729
5-chloro-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethenyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155426947

Frequently Asked Questions

What is the IUPAC name of 8-[(2,5-dichloropyrimidin-4-yl)amino]-2-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-[(2,5-dichloropyrimidin-4-yl)amino]-2-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,4-dihydroisoquinolin-1-one (CID 143189501) is 8-[(2,5-dichloropyrimidin-4-yl)amino]-2-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-[(2,5-dichloropyrimidin-4-yl)amino]-2-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-[(2,5-dichloropyrimidin-4-yl)amino]-2-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,4-dihydroisoquinolin-1-one is CN1CCN(C2CCN(c3ccc(Nc4nc(Cl)ncc4Cl)c4c3CCN(C)C4=O)CC2)CC1.
What is the InChIKey of 8-[(2,5-dichloropyrimidin-4-yl)amino]-2-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is CIRPPXQRQXXSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N7O/c1-30-11-13-32(14-12-30)16-5-9-33(10-6-16)20-4-3-19(21-17(20)7-8-31(2)23(21)34)28-22-18(25)15-27-24(26)29-22/h3-4,15-16H,5-14H2,1-2H3,(H,27,28,29).
What are the key properties of 8-[(2,5-dichloropyrimidin-4-yl)amino]-2-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,4-dihydroisoquinolin-1-one?
8-[(2,5-dichloropyrimidin-4-yl)amino]-2-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 504.47 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,5-dichloropyrimidin-4-yl)amino]-2-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 143189501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).