3-[[[8-[[4-(dimethylamino)cyclohexyl]-ethylamino]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one

C36H49N9O — CID 142345526

IUPAC3-[[[8-[[4-(dimethylamino)cyclohexyl]-ethylamino]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCCN(c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc2c(NCc3c(C)cc(C)[nH]c3=O)ncnc12)C1CCC(N(C)C)CC1
InChIInChI=1S/C36H49N9O/c1-7-45(29-11-9-28(10-12-29)42(4)5)32-20-27(26-8-13-33(37-21-26)44-16-14-43(6)15-17-44)19-30-34(32)39-23-40-35(30)38-22-31-24(2)18-25(3)41-36(31)46/h8,13,18-21,23,28-29H,7,9-12,14-17,22H2,1-6H3,(H,41,46)(H,38,39,40)
InChIKeySPCBBBZOAVMHGW-UHFFFAOYSA-N
MW623.85 g/mol
LogP5.06
Rot. Bonds9

About 3-[[[8-[[4-(dimethylamino)cyclohexyl]-ethylamino]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one

3-[[[8-[[4-(dimethylamino)cyclohexyl]-ethylamino]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 142345526) has the molecular formula C36H49N9O and a molecular weight of 623.85 g/mol. Its IUPAC name is 3-[[[8-[[4-(dimethylamino)cyclohexyl]-ethylamino]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[[8-[[4-(dimethylamino)cyclohexyl]-ethylamino]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID142345526
Molecular FormulaC36H49N9O
Molecular Weight623.85 g/mol
Exact Mass623.41
IUPAC Name3-[[[8-[[4-(dimethylamino)cyclohexyl]-ethylamino]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCCN(c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc2c(NCc3c(C)cc(C)[nH]c3=O)ncnc12)C1CCC(N(C)C)CC1
InChIInChI=1S/C36H49N9O/c1-7-45(29-11-9-28(10-12-29)42(4)5)32-20-27(26-8-13-33(37-21-26)44-16-14-43(6)15-17-44)19-30-34(32)39-23-40-35(30)38-22-31-24(2)18-25(3)41-36(31)46/h8,13,18-21,23,28-29H,7,9-12,14-17,22H2,1-6H3,(H,41,46)(H,38,39,40)
InChIKeySPCBBBZOAVMHGW-UHFFFAOYSA-N
XLogP5.06
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.85
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[[8-[[4-(dimethylamino)cyclohexyl]-ethylamino]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one with MolForge

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Related Compounds

3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 154623766
3-[[[5-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 134516967
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]benzamide
CID 90143771
tert-butyl (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate
CID 118424511
3-[[[7-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane
CID 142345568
3-[[[5-[ethyl(oxan-4-yl)amino]-7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 134516959
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide
CID 70872436
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]benzamide
CID 156626813
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;prop-2-enamide
CID 175099215
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propan-2-yl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 118256009
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propyl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 118255925
tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate
CID 123706284

Frequently Asked Questions

What is the IUPAC name of 3-[[[8-[[4-(dimethylamino)cyclohexyl]-ethylamino]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[[[8-[[4-(dimethylamino)cyclohexyl]-ethylamino]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one (CID 142345526) is 3-[[[8-[[4-(dimethylamino)cyclohexyl]-ethylamino]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[[8-[[4-(dimethylamino)cyclohexyl]-ethylamino]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[[[8-[[4-(dimethylamino)cyclohexyl]-ethylamino]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is CCN(c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc2c(NCc3c(C)cc(C)[nH]c3=O)ncnc12)C1CCC(N(C)C)CC1.
What is the InChIKey of 3-[[[8-[[4-(dimethylamino)cyclohexyl]-ethylamino]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is SPCBBBZOAVMHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N9O/c1-7-45(29-11-9-28(10-12-29)42(4)5)32-20-27(26-8-13-33(37-21-26)44-16-14-43(6)15-17-44)19-30-34(32)39-23-40-35(30)38-22-31-24(2)18-25(3)41-36(31)46/h8,13,18-21,23,28-29H,7,9-12,14-17,22H2,1-6H3,(H,41,46)(H,38,39,40).
What are the key properties of 3-[[[8-[[4-(dimethylamino)cyclohexyl]-ethylamino]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[[[8-[[4-(dimethylamino)cyclohexyl]-ethylamino]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-4-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-[[[8-[[4-(dimethylamino)cyclohexyl]-ethylamino]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 142345526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).