1-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]pyrrolo[2,3-b]pyridine-3-carbonitrile

C21H19N5O4 — CID 154998066

IUPAC1-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESN#Cc1cn(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)c2ncccc12
InChIInChI=1S/C21H19N5O4/c22-12-14-13-26(20-15(14)2-1-5-23-20)24-17-4-3-16(18-19(17)30-11-10-29-18)21(27)25-6-8-28-9-7-25/h1-5,13,24H,6-11H2
InChIKeyJELAXEZACPLELY-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.03
Rot. Bonds3

About 1-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]pyrrolo[2,3-b]pyridine-3-carbonitrile

1-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 154998066) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID154998066
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name1-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESN#Cc1cn(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)c2ncccc12
InChIInChI=1S/C21H19N5O4/c22-12-14-13-26(20-15(14)2-1-5-23-20)24-17-4-3-16(18-19(17)30-11-10-29-18)21(27)25-6-8-28-9-7-25/h1-5,13,24H,6-11H2
InChIKeyJELAXEZACPLELY-UHFFFAOYSA-N
XLogP2.03
TPSA101.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(morpholine-4-carbonyl)benzonitrile
CID 11378923
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
2-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154648748
(E)-3-amino-2-[4-(cyclopropylamino)-2-methyl-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]prop-2-enenitrile
CID 166865523
N-(2-cyanophenyl)-4-(morpholine-4-carbonyl)pyridine-2-carboxamide
CID 109082943
4-(oxan-4-ylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154648673
[5-[(6-ethoxy-7H-purin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
CID 164806064
[5-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
CID 154648791
4-(cyclohexylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154648771
1-[3-ethyl-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 141420494
2-methylsulfanyl-N-[4-(morpholine-4-carbonyl)phenyl]pyridine-3-carboxamide
CID 155647773

Frequently Asked Questions

What is the IUPAC name of 1-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 1-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 154998066) is 1-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 1-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 1-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]pyrrolo[2,3-b]pyridine-3-carbonitrile is N#Cc1cn(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)c2ncccc12.
What is the InChIKey of 1-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is JELAXEZACPLELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c22-12-14-13-26(20-15(14)2-1-5-23-20)24-17-4-3-16(18-19(17)30-11-10-29-18)21(27)25-6-8-28-9-7-25/h1-5,13,24H,6-11H2.
What are the key properties of 1-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]pyrrolo[2,3-b]pyridine-3-carbonitrile?
1-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 405.41 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 154998066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).