2-[cyanomethyl-[1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperidin-4-yl]amino]acetonitrile

About 2-[cyanomethyl-[1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperidin-4-yl]amino]acetonitrile

2-[cyanomethyl-[1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperidin-4-yl]amino]acetonitrile (PubChem CID 138687090) has the molecular formula C27H30N8 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[cyanomethyl-[1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name	2-[cyanomethyl-[1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperidin-4-yl]amino]acetonitrile
PubChem CID	138687090
Molecular Formula	C27H30N8
Molecular Weight	466.59 g/mol
Exact Mass	466.26
IUPAC Name	2-[cyanomethyl-[1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperidin-4-yl]amino]acetonitrile
SMILES	CC(C)c1c(-c2cn(C)c3ncccc23)[nH]c2ccc(N3CCC(N(CC#N)CC#N)CC3)nc12
InChI	InChI=1S/C27H30N8/c1-18(2)24-25(21-17-33(3)27-20(21)5-4-12-30-27)31-22-6-7-23(32-26(22)24)35-13-8-19(9-14-35)34(15-10-28)16-11-29/h4-7,12,17-19,31H,8-9,13-16H2,1-3H3
InChIKey	MGQWXJYBYCCPFY-UHFFFAOYSA-N
XLogP	4.56
TPSA	100.56 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperidin-4-yl]amino]acetonitrile?

The IUPAC name of 2-[cyanomethyl-[1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperidin-4-yl]amino]acetonitrile (CID 138687090) is 2-[cyanomethyl-[1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperidin-4-yl]amino]acetonitrile.

What is the SMILES notation for 2-[cyanomethyl-[1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperidin-4-yl]amino]acetonitrile?

The canonical SMILES for 2-[cyanomethyl-[1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperidin-4-yl]amino]acetonitrile is CC(C)c1c(-c2cn(C)c3ncccc23)[nH]c2ccc(N3CCC(N(CC#N)CC#N)CC3)nc12.

What is the InChIKey of 2-[cyanomethyl-[1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperidin-4-yl]amino]acetonitrile?

The InChIKey is MGQWXJYBYCCPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8/c1-18(2)24-25(21-17-33(3)27-20(21)5-4-12-30-27)31-22-6-7-23(32-26(22)24)35-13-8-19(9-14-35)34(15-10-28)16-11-29/h4-7,12,17-19,31H,8-9,13-16H2,1-3H3.

What are the key properties of 2-[cyanomethyl-[1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperidin-4-yl]amino]acetonitrile?

2-[cyanomethyl-[1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperidin-4-yl]amino]acetonitrile has a molecular weight of 466.59 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyanomethyl-[1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 138687090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).