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

C34H46N6O3 — CID 118797744

IUPAC3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-(6-piperazin-1-yl-3-pyridinyl)benzamide
SMILESCCN(c1cc(-c2ccc(N3CCNCC3)nc2)cc(C(=O)NCC2C(=O)N=C(C)C=C2C(C)C)c1C)C1CCOCC1
InChIInChI=1S/C34H46N6O3/c1-6-40(27-9-15-43-16-10-27)31-19-26(25-7-8-32(36-20-25)39-13-11-35-12-14-39)18-29(24(31)5)33(41)37-21-30-28(22(2)3)17-23(4)38-34(30)42/h7-8,17-20,22,27,30,35H,6,9-16,21H2,1-5H3,(H,37,41)
InChIKeyCKCCIBZSLKVTKB-UHFFFAOYSA-N
MW586.78 g/mol
LogP4.40
Rot. Bonds9

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

3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-(6-piperazin-1-yl-3-pyridinyl)benzamide (PubChem CID 118797744) has the molecular formula C34H46N6O3 and a molecular weight of 586.78 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-(6-piperazin-1-yl-3-pyridinyl)benzamide.

Molecular Properties

Compound Name3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-(6-piperazin-1-yl-3-pyridinyl)benzamide
PubChem CID118797744
Molecular FormulaC34H46N6O3
Molecular Weight586.78 g/mol
Exact Mass586.36
IUPAC Name3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-(6-piperazin-1-yl-3-pyridinyl)benzamide
SMILESCCN(c1cc(-c2ccc(N3CCNCC3)nc2)cc(C(=O)NCC2C(=O)N=C(C)C=C2C(C)C)c1C)C1CCOCC1
InChIInChI=1S/C34H46N6O3/c1-6-40(27-9-15-43-16-10-27)31-19-26(25-7-8-32(36-20-25)39-13-11-35-12-14-39)18-29(24(31)5)33(41)37-21-30-28(22(2)3)17-23(4)38-34(30)42/h7-8,17-20,22,27,30,35H,6,9-16,21H2,1-5H3,(H,37,41)
InChIKeyCKCCIBZSLKVTKB-UHFFFAOYSA-N
XLogP4.40
TPSA99.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.78
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)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 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-(6-piperazin-1-yl-3-pyridinyl)benzamide?
The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-(6-piperazin-1-yl-3-pyridinyl)benzamide (CID 118797744) is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-(6-piperazin-1-yl-3-pyridinyl)benzamide.
What is the SMILES notation for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-(6-piperazin-1-yl-3-pyridinyl)benzamide?
The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)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(C)C)c1C)C1CCOCC1.
What is the InChIKey of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-(6-piperazin-1-yl-3-pyridinyl)benzamide?
The InChIKey is CKCCIBZSLKVTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O3/c1-6-40(27-9-15-43-16-10-27)31-19-26(25-7-8-32(36-20-25)39-13-11-35-12-14-39)18-29(24(31)5)33(41)37-21-30-28(22(2)3)17-23(4)38-34(30)42/h7-8,17-20,22,27,30,35H,6,9-16,21H2,1-5H3,(H,37,41).
What are the key properties of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-(6-piperazin-1-yl-3-pyridinyl)benzamide?
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-(6-piperazin-1-yl-3-pyridinyl)benzamide has a molecular weight of 586.78 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-(6-piperazin-1-yl-3-pyridinyl)benzamide is sourced from PubChem (CID 118797744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).