N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide

C33H44N6O3 — CID 118797736

IUPACN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
SMILESCCN(c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCOCC1
InChIInChI=1S/C33H44N6O3/c1-6-39(27-9-15-42-16-10-27)30-19-26(25-7-8-31(34-20-25)38-13-11-37(5)12-14-38)18-28(24(30)4)32(40)35-21-29-22(2)17-23(3)36-33(29)41/h7-8,17-20,27,29H,6,9-16,21H2,1-5H3,(H,35,40)
InChIKeyQBAXFMSTSGAUQJ-UHFFFAOYSA-N
MW572.75 g/mol
LogP4.11
Rot. Bonds8

About N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide

N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide (PubChem CID 118797736) has the molecular formula C33H44N6O3 and a molecular weight of 572.75 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
PubChem CID118797736
Molecular FormulaC33H44N6O3
Molecular Weight572.75 g/mol
Exact Mass572.35
IUPAC NameN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
SMILESCCN(c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCOCC1
InChIInChI=1S/C33H44N6O3/c1-6-39(27-9-15-42-16-10-27)30-19-26(25-7-8-31(34-20-25)38-13-11-37(5)12-14-38)18-28(24(30)4)32(40)35-21-29-22(2)17-23(3)36-33(29)41/h7-8,17-20,27,29H,6,9-16,21H2,1-5H3,(H,35,40)
InChIKeyQBAXFMSTSGAUQJ-UHFFFAOYSA-N
XLogP4.11
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.75
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

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CID 60147023
2-(butan-2-ylamino)-4-N-[8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide
CID 121595951
N-{4'-[(Cyclopropylmethyl)carbamoyl]-6-Methylbiphenyl-3-Yl}-2-Morpholin-4-Ylpyridine-4-Carboxamide
CID 24856364
(13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione
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CID 46901385
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CID 118227109
2-(butan-2-ylamino)-4-N-[(1S,5R)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide
CID 71301280
4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide
CID 46894109
4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide
CID 24901165

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide (CID 118797736) is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide is CCN(c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCOCC1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide?
The InChIKey is QBAXFMSTSGAUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O3/c1-6-39(27-9-15-42-16-10-27)30-19-26(25-7-8-31(34-20-25)38-13-11-37(5)12-14-38)18-28(24(30)4)32(40)35-21-29-22(2)17-23(3)36-33(29)41/h7-8,17-20,27,29H,6,9-16,21H2,1-5H3,(H,35,40).
What are the key properties of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide?
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide has a molecular weight of 572.75 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide is sourced from PubChem (CID 118797736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).