N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]pyridine-2-carboxamide

C34H40N6O4 — CID 177381640

IUPACN-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CN[C@@H](C)CO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(C)CCO)cn2)c1C
InChIInChI=1S/C34H40N6O4/c1-22(21-42)35-17-25-11-13-31(36-18-25)33(43)38-29-9-5-7-27(23(29)2)28-8-6-10-30(24(28)3)39-34(44)32-14-12-26(19-37-32)20-40(4)15-16-41/h5-14,18-19,22,35,41-42H,15-17,20-21H2,1-4H3,(H,38,43)(H,39,44)/t22-/m0/s1
InChIKeyFORDOAMORIQHIR-QFIPXVFZSA-N
MW596.73 g/mol
LogP4.16
Rot. Bonds13

About N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]pyridine-2-carboxamide

N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]pyridine-2-carboxamide (PubChem CID 177381640) has the molecular formula C34H40N6O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]pyridine-2-carboxamide
PubChem CID177381640
Molecular FormulaC34H40N6O4
Molecular Weight596.73 g/mol
Exact Mass596.31
IUPAC NameN-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CN[C@@H](C)CO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(C)CCO)cn2)c1C
InChIInChI=1S/C34H40N6O4/c1-22(21-42)35-17-25-11-13-31(36-18-25)33(43)38-29-9-5-7-27(23(29)2)28-8-6-10-30(24(28)3)39-34(44)32-14-12-26(19-37-32)20-40(4)15-16-41/h5-14,18-19,22,35,41-42H,15-17,20-21H2,1-4H3,(H,38,43)(H,39,44)/t22-/m0/s1
InChIKeyFORDOAMORIQHIR-QFIPXVFZSA-N
XLogP4.16
TPSA139.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]pyridine-2-carboxamide with MolForge

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Related Compounds

N-{4-[(3r,4r,5s)-3-Amino-4-Hydroxy-5-Methylpiperidin-1-Yl]pyridin-3-Yl}-6-(2,6-Difluorophenyl)-5-Fluoropyridine-2-Carboxamide
CID 46179018
N,N'-(2,2'-Dimethyl-[1,1'-biphenyl]-3,3'-diyl)bis(5-(((2-hydroxyethyl)amino)methyl)picolinamide)
CID 139537190
WO2017106634, Example 33
CID 129240409
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(2S)-3-methyl-2-(quinolin-2-ylformamido)butanamido]-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide
CID 464721
(Hydroxyethyl)urea Isostere deriv. 22
CID 454306
Hydroxyethylamine-based inhibitor 16a
CID 6539267
Hydroxyethylamine-based inhibitor 16b
CID 6539268
Hydroxyethylamine-based inhibitor 16c
CID 6539269
Hydroxyethylamine-based inhibitor 17b
CID 6539273
Hydroxyethylamine-based inhibitor 17a
CID 6539274
Hydroxyethylamine-based inhibitor 17c
CID 6539275
N-[3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]-2-oxo-6-phenethyl-hexahydropyrimidin-1-yl]methyl]phenyl]-5-methyl-pyridine-2-carboxamide
CID 471317

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]pyridine-2-carboxamide (CID 177381640) is N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]pyridine-2-carboxamide is Cc1c(NC(=O)c2ccc(CN[C@@H](C)CO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(C)CCO)cn2)c1C.
What is the InChIKey of N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]pyridine-2-carboxamide?
The InChIKey is FORDOAMORIQHIR-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H40N6O4/c1-22(21-42)35-17-25-11-13-31(36-18-25)33(43)38-29-9-5-7-27(23(29)2)28-8-6-10-30(24(28)3)39-34(44)32-14-12-26(19-37-32)20-40(4)15-16-41/h5-14,18-19,22,35,41-42H,15-17,20-21H2,1-4H3,(H,38,43)(H,39,44)/t22-/m0/s1.
What are the key properties of N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]pyridine-2-carboxamide?
N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]pyridine-2-carboxamide has a molecular weight of 596.73 g/mol, XLogP of 4.16, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 177381640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).