6-[2-methoxy-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

C22H24N6O3 — CID 142435998

IUPAC6-[2-methoxy-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCNc1cc(Nc2ccc(C(=O)N3CCO[C@@H](C)C3)cc2OC)nc2[nH]cc(C#N)c12
InChIInChI=1S/C22H24N6O3/c1-13-12-28(6-7-31-13)22(29)14-4-5-16(18(8-14)30-3)26-19-9-17(24-2)20-15(10-23)11-25-21(20)27-19/h4-5,8-9,11,13H,6-7,12H2,1-3H3,(H3,24,25,26,27)/t13-/m0/s1
InChIKeyBWSZHZBMDKTBJK-ZDUSSCGKSA-N
MW420.47 g/mol
LogP3.09
Rot. Bonds5

About 6-[2-methoxy-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

6-[2-methoxy-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 142435998) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 6-[2-methoxy-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-methoxy-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID142435998
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name6-[2-methoxy-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCNc1cc(Nc2ccc(C(=O)N3CCO[C@@H](C)C3)cc2OC)nc2[nH]cc(C#N)c12
InChIInChI=1S/C22H24N6O3/c1-13-12-28(6-7-31-13)22(29)14-4-5-16(18(8-14)30-3)26-19-9-17(24-2)20-15(10-23)11-25-21(20)27-19/h4-5,8-9,11,13H,6-7,12H2,1-3H3,(H3,24,25,26,27)/t13-/m0/s1
InChIKeyBWSZHZBMDKTBJK-ZDUSSCGKSA-N
XLogP3.09
TPSA115.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyanilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 142436034
2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142416396
[3-methoxy-4-[[3-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 142436032
(3-amino-4-methoxyphenyl)-(2-methylmorpholin-4-yl)methanone
CID 16775016
4-(cyclobutylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 154648530
4-(cyclohexylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 166992668
6-[(1,5-dimethylpyrazol-4-yl)amino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 142436043
2-[4-(4,4-difluoropyridine-1-carbonyl)-2-methoxyanilino]-4-[(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 151620004
(4-methoxy-3-methylsulfonylphenyl)-(2-methylmorpholin-4-yl)methanone
CID 110631332
(3-methoxyphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 51710348
2-[4-[(3S,4S)-3,4-difluoropyrrolidine-1-carbonyl]-2-methoxyanilino]-4-(methylamino)pyrimidine-5-carbonitrile
CID 54754711
4-(2-methoxyethylamino)-6-[2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 162354487

Frequently Asked Questions

What is the IUPAC name of 6-[2-methoxy-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-methoxy-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 142435998) is 6-[2-methoxy-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-methoxy-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-methoxy-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is CNc1cc(Nc2ccc(C(=O)N3CCO[C@@H](C)C3)cc2OC)nc2[nH]cc(C#N)c12.
What is the InChIKey of 6-[2-methoxy-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is BWSZHZBMDKTBJK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-13-12-28(6-7-31-13)22(29)14-4-5-16(18(8-14)30-3)26-19-9-17(24-2)20-15(10-23)11-25-21(20)27-19/h4-5,8-9,11,13H,6-7,12H2,1-3H3,(H3,24,25,26,27)/t13-/m0/s1.
What are the key properties of 6-[2-methoxy-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
6-[2-methoxy-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 420.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methoxy-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 142435998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).