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

C35H48N6O3 — CID 118797745

IUPAC3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)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(C)C)c1C)C1CCOCC1
InChIInChI=1S/C35H48N6O3/c1-7-41(28-10-16-44-17-11-28)32-20-27(26-8-9-33(36-21-26)40-14-12-39(6)13-15-40)19-30(25(32)5)34(42)37-22-31-29(23(2)3)18-24(4)38-35(31)43/h8-9,18-21,23,28,31H,7,10-17,22H2,1-6H3,(H,37,42)
InChIKeyDHOMQEWIPPFPFN-UHFFFAOYSA-N
MW600.81 g/mol
LogP4.74
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-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide (PubChem CID 118797745) has the molecular formula C35H48N6O3 and a molecular weight of 600.81 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-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
PubChem CID118797745
Molecular FormulaC35H48N6O3
Molecular Weight600.81 g/mol
Exact Mass600.38
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-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
SMILESCCN(c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc(C(=O)NCC2C(=O)N=C(C)C=C2C(C)C)c1C)C1CCOCC1
InChIInChI=1S/C35H48N6O3/c1-7-41(28-10-16-44-17-11-28)32-20-27(26-8-9-33(36-21-26)40-14-12-39(6)13-15-40)19-30(25(32)5)34(42)37-22-31-29(23(2)3)18-24(4)38-35(31)43/h8-9,18-21,23,28,31H,7,10-17,22H2,1-6H3,(H,37,42)
InChIKeyDHOMQEWIPPFPFN-UHFFFAOYSA-N
XLogP4.74
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.81
LogP ≤ 54.74
H-Bond Donors ≤ 51
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-(4-methylpiperazin-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-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide (CID 118797745) 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-(4-methylpiperazin-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-(4-methylpiperazin-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-(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(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-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide?
The InChIKey is DHOMQEWIPPFPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O3/c1-7-41(28-10-16-44-17-11-28)32-20-27(26-8-9-33(36-21-26)40-14-12-39(6)13-15-40)19-30(25(32)5)34(42)37-22-31-29(23(2)3)18-24(4)38-35(31)43/h8-9,18-21,23,28,31H,7,10-17,22H2,1-6H3,(H,37,42).
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-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide has a molecular weight of 600.81 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 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-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide is sourced from PubChem (CID 118797745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).