3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one

C36H49N9O — CID 154623718

About 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one

3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 154623718) has the molecular formula C36H49N9O and a molecular weight of 623.85 g/mol. Its IUPAC name is 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
• PubChem CID: 154623718
• Molecular Formula: C36H49N9O
• Molecular Weight: 623.85 g/mol
• Exact Mass: 623.41
• IUPAC Name: 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
• SMILES: CCN(c1cc(-c2cnc(N3CCN(C)CC3)nc2)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCC(N(C)C)CC1
• InChI: InChI=1S/C36H49N9O/c1-7-45(29-10-8-28(9-11-29)42(4)5)33-20-26(27-21-39-36(40-22-27)44-16-14-43(6)15-17-44)19-31-30(33)12-13-37-34(31)38-23-32-24(2)18-25(3)41-35(32)46/h12-13,18-22,28-29H,7-11,14-17,23H2,1-6H3,(H,37,38)(H,41,46)
• InChIKey: LDQFRHVZVMAXPN-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 96.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.85
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

The IUPAC name of 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one (CID 154623718) is 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

What is the SMILES notation for 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

The canonical SMILES for 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is CCN(c1cc(-c2cnc(N3CCN(C)CC3)nc2)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCC(N(C)C)CC1.

What is the InChIKey of 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

The InChIKey is LDQFRHVZVMAXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N9O/c1-7-45(29-10-8-28(9-11-29)42(4)5)33-20-26(27-21-39-36(40-22-27)44-16-14-43(6)15-17-44)19-31-30(33)12-13-37-34(31)38-23-32-24(2)18-25(3)41-35(32)46/h12-13,18-22,28-29H,7-11,14-17,23H2,1-6H3,(H,37,38)(H,41,46).

What are the key properties of 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 623.85 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 154623718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).