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

C32H42N6O3 — CID 118797738

IUPACN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide
SMILESCCN(c1cc(-c2ccc(N3CCNCC3)nc2)cc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCOCC1
InChIInChI=1S/C32H42N6O3/c1-5-38(26-8-14-41-15-9-26)29-18-25(24-6-7-30(34-19-24)37-12-10-33-11-13-37)17-27(23(29)4)31(39)35-20-28-21(2)16-22(3)36-32(28)40/h6-7,16-19,26,28,33H,5,8-15,20H2,1-4H3,(H,35,39)
InChIKeyDXQQRKQGNRTFRT-UHFFFAOYSA-N
MW558.73 g/mol
LogP3.77
Rot. Bonds8

About N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(6-piperazin-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-piperazin-1-yl-3-pyridinyl)benzamide (PubChem CID 118797738) has the molecular formula C32H42N6O3 and a molecular weight of 558.73 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-piperazin-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-piperazin-1-yl-3-pyridinyl)benzamide
PubChem CID118797738
Molecular FormulaC32H42N6O3
Molecular Weight558.73 g/mol
Exact Mass558.33
IUPAC NameN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide
SMILESCCN(c1cc(-c2ccc(N3CCNCC3)nc2)cc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCOCC1
InChIInChI=1S/C32H42N6O3/c1-5-38(26-8-14-41-15-9-26)29-18-25(24-6-7-30(34-19-24)37-12-10-33-11-13-37)17-27(23(29)4)31(39)35-20-28-21(2)16-22(3)36-32(28)40/h6-7,16-19,26,28,33H,5,8-15,20H2,1-4H3,(H,35,39)
InChIKeyDXQQRKQGNRTFRT-UHFFFAOYSA-N
XLogP3.77
TPSA99.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.73
LogP ≤ 53.77
H-Bond Donors ≤ 52
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-piperazin-1-yl-3-pyridinyl)benzamide with MolForge

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Launch Full Analysis

Related Compounds

XL888
CID 57748689
Gsk2816126
CID 68210102
5-((R)-sec-Butylamino)-N1-((1R,3S,5S)-8-(5-(cyclopropanecarbonyl)pyridin-2-yl)-8-azabicyclo(3.2.1)octan-3-yl)-2-methylterephthalamide
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
CID 91884579
N,N-dimethyl-2-[3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10645210
6-Piperazin-1-yl-2'-(tetrahydropyran-4-ylamino)-[2,4']bipyridinyl-4-carboxylic acid amide
CID 46901385
7-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-4-(6-morpholin-4-yl-3-pyridinyl)-1-propan-2-ylindole-6-carboxamide
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-piperazin-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-piperazin-1-yl-3-pyridinyl)benzamide (CID 118797738) is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(6-piperazin-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-piperazin-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-piperazin-1-yl-3-pyridinyl)benzamide is CCN(c1cc(-c2ccc(N3CCNCC3)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-piperazin-1-yl-3-pyridinyl)benzamide?
The InChIKey is DXQQRKQGNRTFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O3/c1-5-38(26-8-14-41-15-9-26)29-18-25(24-6-7-30(34-19-24)37-12-10-33-11-13-37)17-27(23(29)4)31(39)35-20-28-21(2)16-22(3)36-32(28)40/h6-7,16-19,26,28,33H,5,8-15,20H2,1-4H3,(H,35,39).
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-piperazin-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-piperazin-1-yl-3-pyridinyl)benzamide has a molecular weight of 558.73 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 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-piperazin-1-yl-3-pyridinyl)benzamide is sourced from PubChem (CID 118797738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).