4-tert-butyl-N-[2-methyl-3-[6-oxo-5-[[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]methyl]-1H-pyridin-3-yl]phenyl]benzamide

C36H44N6O2 — CID 68855398

IUPAC4-tert-butyl-N-[2-methyl-3-[6-oxo-5-[[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]methyl]-1H-pyridin-3-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1c[nH]c(=O)c(CNc2ccc(N3CCN(C(C)C)CC3)cn2)c1
InChIInChI=1S/C36H44N6O2/c1-24(2)41-16-18-42(19-17-41)30-14-15-33(38-23-30)37-22-28-20-27(21-39-34(28)43)31-8-7-9-32(25(31)3)40-35(44)26-10-12-29(13-11-26)36(4,5)6/h7-15,20-21,23-24H,16-19,22H2,1-6H3,(H,37,38)(H,39,43)(H,40,44)
InChIKeyNBHDQPCZCILMEN-UHFFFAOYSA-N
MW592.79 g/mol
LogP6.44
Rot. Bonds8

About 4-tert-butyl-N-[2-methyl-3-[6-oxo-5-[[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]methyl]-1H-pyridin-3-yl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-3-[6-oxo-5-[[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]methyl]-1H-pyridin-3-yl]phenyl]benzamide (PubChem CID 68855398) has the molecular formula C36H44N6O2 and a molecular weight of 592.79 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[6-oxo-5-[[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]methyl]-1H-pyridin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-methyl-3-[6-oxo-5-[[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]methyl]-1H-pyridin-3-yl]phenyl]benzamide
PubChem CID68855398
Molecular FormulaC36H44N6O2
Molecular Weight592.79 g/mol
Exact Mass592.35
IUPAC Name4-tert-butyl-N-[2-methyl-3-[6-oxo-5-[[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]methyl]-1H-pyridin-3-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1c[nH]c(=O)c(CNc2ccc(N3CCN(C(C)C)CC3)cn2)c1
InChIInChI=1S/C36H44N6O2/c1-24(2)41-16-18-42(19-17-41)30-14-15-33(38-23-30)37-22-28-20-27(21-39-34(28)43)31-8-7-9-32(25(31)3)40-35(44)26-10-12-29(13-11-26)36(4,5)6/h7-15,20-21,23-24H,16-19,22H2,1-6H3,(H,37,38)(H,39,43)(H,40,44)
InChIKeyNBHDQPCZCILMEN-UHFFFAOYSA-N
XLogP6.44
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-tert-butyl-N-[2-methyl-3-[6-oxo-5-[[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]methyl]-1H-pyridin-3-yl]phenyl]benzamide with MolForge

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Related Compounds

N-[3-[5-[[[4-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridin-3-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 68857150
4-tert-butyl-N-[3-[5-[[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide
CID 24901230
N-[2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 59740580
N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24900437
4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide
CID 24901369
4-tert-butyl-N-[5-(4-methyl-3-pyridinyl)-2-oxo-1H-pyridin-3-yl]benzamide
CID 58692562
4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide;4-ethylheptane
CID 143646137
4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(3-oxopiperazine-1-carbonyl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]benzamide
CID 24900826
N-(2-bromophenyl)-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 48732588
N-[5-[6-[[2-(methylamino)-2-oxoethyl]amino]-2-pyridinyl]-2-oxo-1H-pyridin-3-yl]-4-piperidin-1-ylbenzamide
CID 90261360
6-tert-butyl-N-[2-methyl-3-[5-[morpholin-4-yl(pyridazin-3-yl)amino]-6-oxo-1H-pyridin-3-yl]phenyl]pyridine-3-carboxamide
CID 91450089
4-tert-butyl-N-[2-methyl-3-[9-methyl-6-(4-piperazin-1-ylanilino)purin-2-yl]phenyl]benzamide
CID 90656058

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[6-oxo-5-[[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]methyl]-1H-pyridin-3-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[6-oxo-5-[[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]methyl]-1H-pyridin-3-yl]phenyl]benzamide (CID 68855398) is 4-tert-butyl-N-[2-methyl-3-[6-oxo-5-[[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]methyl]-1H-pyridin-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[6-oxo-5-[[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]methyl]-1H-pyridin-3-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[6-oxo-5-[[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]methyl]-1H-pyridin-3-yl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1c[nH]c(=O)c(CNc2ccc(N3CCN(C(C)C)CC3)cn2)c1.
What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[6-oxo-5-[[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]methyl]-1H-pyridin-3-yl]phenyl]benzamide?
The InChIKey is NBHDQPCZCILMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O2/c1-24(2)41-16-18-42(19-17-41)30-14-15-33(38-23-30)37-22-28-20-27(21-39-34(28)43)31-8-7-9-32(25(31)3)40-35(44)26-10-12-29(13-11-26)36(4,5)6/h7-15,20-21,23-24H,16-19,22H2,1-6H3,(H,37,38)(H,39,43)(H,40,44).
What are the key properties of 4-tert-butyl-N-[2-methyl-3-[6-oxo-5-[[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]methyl]-1H-pyridin-3-yl]phenyl]benzamide?
4-tert-butyl-N-[2-methyl-3-[6-oxo-5-[[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]methyl]-1H-pyridin-3-yl]phenyl]benzamide has a molecular weight of 592.79 g/mol, XLogP of 6.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-methyl-3-[6-oxo-5-[[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]methyl]-1H-pyridin-3-yl]phenyl]benzamide is sourced from PubChem (CID 68855398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).