N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide

C35H42N6O5 — CID 177381645

IUPACN-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CN(C)CCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(CCO)CCO)cn2)c1C
InChIInChI=1S/C35H42N6O5/c1-24-28(6-4-8-30(24)38-34(45)32-12-10-26(20-36-32)22-40(3)14-17-42)29-7-5-9-31(25(29)2)39-35(46)33-13-11-27(21-37-33)23-41(15-18-43)16-19-44/h4-13,20-21,42-44H,14-19,22-23H2,1-3H3,(H,38,45)(H,39,46)
InChIKeyBMHUVNSROCLYKL-UHFFFAOYSA-N
MW626.76 g/mol
LogP3.48
Rot. Bonds15

About N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide

N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide (PubChem CID 177381645) has the molecular formula C35H42N6O5 and a molecular weight of 626.76 g/mol. Its IUPAC name is N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide
PubChem CID177381645
Molecular FormulaC35H42N6O5
Molecular Weight626.76 g/mol
Exact Mass626.32
IUPAC NameN-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CN(C)CCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(CCO)CCO)cn2)c1C
InChIInChI=1S/C35H42N6O5/c1-24-28(6-4-8-30(24)38-34(45)32-12-10-26(20-36-32)22-40(3)14-17-42)29-7-5-9-31(25(29)2)39-35(46)33-13-11-27(21-37-33)23-41(15-18-43)16-19-44/h4-13,20-21,42-44H,14-19,22-23H2,1-3H3,(H,38,45)(H,39,46)
InChIKeyBMHUVNSROCLYKL-UHFFFAOYSA-N
XLogP3.48
TPSA151.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.76
LogP ≤ 53.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide with MolForge

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Related Compounds

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
6-(tert-Butyl)-N-(2-methyl-3-(4-methyl-6-((4-(morpholine-4-carbonyl)phenyl)amino)-5-oxo-4,5-dihydropyrazin-2-yl)phenyl)nicotinamide
CID 11852095
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
N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide
CID 3205996
4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide
CID 57395445

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide (CID 177381645) is N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide is Cc1c(NC(=O)c2ccc(CN(C)CCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(CCO)CCO)cn2)c1C.
What is the InChIKey of N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide?
The InChIKey is BMHUVNSROCLYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O5/c1-24-28(6-4-8-30(24)38-34(45)32-12-10-26(20-36-32)22-40(3)14-17-42)29-7-5-9-31(25(29)2)39-35(46)33-13-11-27(21-37-33)23-41(15-18-43)16-19-44/h4-13,20-21,42-44H,14-19,22-23H2,1-3H3,(H,38,45)(H,39,46).
What are the key properties of N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide?
N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide has a molecular weight of 626.76 g/mol, XLogP of 3.48, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 177381645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).