5-(5-methyl-1,3-oxazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;prop-2-enenitrile

C38H44N12O2 — CID 158577696

IUPAC5-(5-methyl-1,3-oxazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;prop-2-enenitrile
SMILESC=CC#N.Cc1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(CCC#N)C2)o1.Cc1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCNC2)o1
InChIInChI=1S/C19H22N6O.C16H19N5O.C3H3N/c1-13-10-23-19(26-13)16-11-22-18-15(5-7-21-18)17(16)24-14-4-2-8-25(12-14)9-3-6-20;1-10-7-20-16(22-10)13-9-19-15-12(4-6-18-15)14(13)21-11-3-2-5-17-8-11;1-2-3-4/h5,7,10-11,14H,2-4,8-9,12H2,1H3,(H2,21,22,24);4,6-7,9,11,17H,2-3,5,8H2,1H3,(H2,18,19,21);2H,1H2/t14-;11-;/m11./s1
InChIKeyHSWBMGPYTVBKRR-XDSULFLRSA-N
MW700.85 g/mol
LogP6.70
Rot. Bonds8

About 5-(5-methyl-1,3-oxazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;prop-2-enenitrile

5-(5-methyl-1,3-oxazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;prop-2-enenitrile (PubChem CID 158577696) has the molecular formula C38H44N12O2 and a molecular weight of 700.85 g/mol. Its IUPAC name is 5-(5-methyl-1,3-oxazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;prop-2-enenitrile.

Molecular Properties

Compound Name5-(5-methyl-1,3-oxazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;prop-2-enenitrile
PubChem CID158577696
Molecular FormulaC38H44N12O2
Molecular Weight700.85 g/mol
Exact Mass700.37
IUPAC Name5-(5-methyl-1,3-oxazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;prop-2-enenitrile
SMILESC=CC#N.Cc1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(CCC#N)C2)o1.Cc1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCNC2)o1
InChIInChI=1S/C19H22N6O.C16H19N5O.C3H3N/c1-13-10-23-19(26-13)16-11-22-18-15(5-7-21-18)17(16)24-14-4-2-8-25(12-14)9-3-6-20;1-10-7-20-16(22-10)13-9-19-15-12(4-6-18-15)14(13)21-11-3-2-5-17-8-11;1-2-3-4/h5,7,10-11,14H,2-4,8-9,12H2,1H3,(H2,21,22,24);4,6-7,9,11,17H,2-3,5,8H2,1H3,(H2,18,19,21);2H,1H2/t14-;11-;/m11./s1
InChIKeyHSWBMGPYTVBKRR-XDSULFLRSA-N
XLogP6.70
TPSA196.33 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.85
LogP ≤ 56.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 5-(5-methyl-1,3-oxazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;prop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-1,3-oxazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;prop-2-enenitrile?
The IUPAC name of 5-(5-methyl-1,3-oxazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;prop-2-enenitrile (CID 158577696) is 5-(5-methyl-1,3-oxazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;prop-2-enenitrile.
What is the SMILES notation for 5-(5-methyl-1,3-oxazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;prop-2-enenitrile?
The canonical SMILES for 5-(5-methyl-1,3-oxazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;prop-2-enenitrile is C=CC#N.Cc1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(CCC#N)C2)o1.Cc1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCNC2)o1.
What is the InChIKey of 5-(5-methyl-1,3-oxazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;prop-2-enenitrile?
The InChIKey is HSWBMGPYTVBKRR-XDSULFLRSA-N. The full InChI is InChI=1S/C19H22N6O.C16H19N5O.C3H3N/c1-13-10-23-19(26-13)16-11-22-18-15(5-7-21-18)17(16)24-14-4-2-8-25(12-14)9-3-6-20;1-10-7-20-16(22-10)13-9-19-15-12(4-6-18-15)14(13)21-11-3-2-5-17-8-11;1-2-3-4/h5,7,10-11,14H,2-4,8-9,12H2,1H3,(H2,21,22,24);4,6-7,9,11,17H,2-3,5,8H2,1H3,(H2,18,19,21);2H,1H2/t14-;11-;/m11./s1.
What are the key properties of 5-(5-methyl-1,3-oxazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;prop-2-enenitrile?
5-(5-methyl-1,3-oxazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;prop-2-enenitrile has a molecular weight of 700.85 g/mol, XLogP of 6.70, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-1,3-oxazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;prop-2-enenitrile is sourced from PubChem (CID 158577696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).