2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanenitrile

C15H14N6 — CID 134224906

IUPAC2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanenitrile
SMILESCCC(C#N)Nc1ccnc(-c2c[nH]c3ncccc23)n1
InChIInChI=1S/C15H14N6/c1-2-10(8-16)20-13-5-7-18-15(21-13)12-9-19-14-11(12)4-3-6-17-14/h3-7,9-10H,2H2,1H3,(H,17,19)(H,18,20,21)
InChIKeyAACPBMQAZDTPCJ-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.73
Rot. Bonds4

About 2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanenitrile

2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanenitrile (PubChem CID 134224906) has the molecular formula C15H14N6 and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanenitrile.

Molecular Properties

Compound Name2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanenitrile
PubChem CID134224906
Molecular FormulaC15H14N6
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Name2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanenitrile
SMILESCCC(C#N)Nc1ccnc(-c2c[nH]c3ncccc23)n1
InChIInChI=1S/C15H14N6/c1-2-10(8-16)20-13-5-7-18-15(21-13)12-9-19-14-11(12)4-3-6-17-14/h3-7,9-10H,2H2,1H3,(H,17,19)(H,18,20,21)
InChIKeyAACPBMQAZDTPCJ-UHFFFAOYSA-N
XLogP2.73
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-2-N-(2,2-difluoroethyl)-3-methyl-3-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]pent-1-ene-2,3-diamine
CID 89343797
2-(methylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile
CID 174302210
N-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;N-benzyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine
CID 158347023
(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-(trideuteriomethyl)-N-(2,2,2-trifluoroethyl)butanamide
CID 171382214
(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide nitrate
CID 77107563
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethylpyrimidin-4-amine
CID 71267221
4-ethyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 25164369
3-(4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 58087873
3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazole
CID 163936836
ethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile
CID 91517846
N-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclopent-2-en-1-yl]methyl]ethanamine
CID 171510299
(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide
CID 59422376

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanenitrile?
The IUPAC name of 2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanenitrile (CID 134224906) is 2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanenitrile.
What is the SMILES notation for 2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanenitrile?
The canonical SMILES for 2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanenitrile is CCC(C#N)Nc1ccnc(-c2c[nH]c3ncccc23)n1.
What is the InChIKey of 2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanenitrile?
The InChIKey is AACPBMQAZDTPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6/c1-2-10(8-16)20-13-5-7-18-15(21-13)12-9-19-14-11(12)4-3-6-17-14/h3-7,9-10H,2H2,1H3,(H,17,19)(H,18,20,21).
What are the key properties of 2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanenitrile?
2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanenitrile has a molecular weight of 278.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanenitrile is sourced from PubChem (CID 134224906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).