5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

C37H40Cl2N6O3 — CID 174186697

IUPAC5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc5c(CNCC(C)(C)O)cn(C)c5n4)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1
InChIInChI=1S/C37H40Cl2N6O3/c1-37(2,47)21-41-18-24-20-45(3)36-26(24)11-12-30(44-36)29-7-5-6-27(33(29)38)28-14-15-42-35(34(28)39)22-8-9-23(31(16-22)48-4)17-40-19-25-10-13-32(46)43-25/h5-9,11-12,14-16,20,25,40-41,47H,10,13,17-19,21H2,1-4H3,(H,43,46)
InChIKeyCHEZSNQAMXWSSQ-UHFFFAOYSA-N
MW687.67 g/mol
LogP6.51
Rot. Bonds12

About 5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 174186697) has the molecular formula C37H40Cl2N6O3 and a molecular weight of 687.67 g/mol. Its IUPAC name is 5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID174186697
Molecular FormulaC37H40Cl2N6O3
Molecular Weight687.67 g/mol
Exact Mass686.25
IUPAC Name5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc5c(CNCC(C)(C)O)cn(C)c5n4)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1
InChIInChI=1S/C37H40Cl2N6O3/c1-37(2,47)21-41-18-24-20-45(3)36-26(24)11-12-30(44-36)29-7-5-6-27(33(29)38)28-14-15-42-35(34(28)39)22-8-9-23(31(16-22)48-4)17-40-19-25-10-13-32(46)43-25/h5-9,11-12,14-16,20,25,40-41,47H,10,13,17-19,21H2,1-4H3,(H,43,46)
InChIKeyCHEZSNQAMXWSSQ-UHFFFAOYSA-N
XLogP6.51
TPSA113.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.67
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

5-[[[4-[3-chloro-4-[2-chloro-3-[3-[(2-methoxyethylamino)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 174186772
(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[[[(2R)-oxetan-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 170696830
(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(oxan-4-ylamino)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 170696956
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)-4-pyridinyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one
CID 170696940
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[1-methyl-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166516755
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]-1-methylindol-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696998
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-1-methylindol-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696260
(5S)-5-[[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697399
propan-2-yl 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]acetate
CID 170697559
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(3-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697599
(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[5-fluoro-2-methoxy-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 171816187
6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 170696712

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 174186697) is 5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2nccc(-c3cccc(-c4ccc5c(CNCC(C)(C)O)cn(C)c5n4)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1.
What is the InChIKey of 5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is CHEZSNQAMXWSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40Cl2N6O3/c1-37(2,47)21-41-18-24-20-45(3)36-26(24)11-12-30(44-36)29-7-5-6-27(33(29)38)28-14-15-42-35(34(28)39)22-8-9-23(31(16-22)48-4)17-40-19-25-10-13-32(46)43-25/h5-9,11-12,14-16,20,25,40-41,47H,10,13,17-19,21H2,1-4H3,(H,43,46).
What are the key properties of 5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 687.67 g/mol, XLogP of 6.51, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 174186697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).