2-methyl-2-[5-[2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-6-yl)imidazo[4,5-c]quinolin-1-yl]-2-pyridinyl]propanenitrile

C27H21N7 — CID 167312187

IUPAC2-methyl-2-[5-[2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-6-yl)imidazo[4,5-c]quinolin-1-yl]-2-pyridinyl]propanenitrile
SMILESCc1nc2cnc3ccc(-c4ccc5cc[nH]c5n4)cc3c2n1-c1ccc(C(C)(C)C#N)nc1
InChIInChI=1S/C27H21N7/c1-16-32-23-14-30-22-8-5-18(21-7-4-17-10-11-29-26(17)33-21)12-20(22)25(23)34(16)19-6-9-24(31-13-19)27(2,3)15-28/h4-14H,1-3H3,(H,29,33)
InChIKeyICJKKACYEOSIET-UHFFFAOYSA-N
MW443.51 g/mol
LogP5.62
Rot. Bonds3

About 2-methyl-2-[5-[2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-6-yl)imidazo[4,5-c]quinolin-1-yl]-2-pyridinyl]propanenitrile

2-methyl-2-[5-[2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-6-yl)imidazo[4,5-c]quinolin-1-yl]-2-pyridinyl]propanenitrile (PubChem CID 167312187) has the molecular formula C27H21N7 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-methyl-2-[5-[2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-6-yl)imidazo[4,5-c]quinolin-1-yl]-2-pyridinyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[5-[2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-6-yl)imidazo[4,5-c]quinolin-1-yl]-2-pyridinyl]propanenitrile
PubChem CID167312187
Molecular FormulaC27H21N7
Molecular Weight443.51 g/mol
Exact Mass443.19
IUPAC Name2-methyl-2-[5-[2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-6-yl)imidazo[4,5-c]quinolin-1-yl]-2-pyridinyl]propanenitrile
SMILESCc1nc2cnc3ccc(-c4ccc5cc[nH]c5n4)cc3c2n1-c1ccc(C(C)(C)C#N)nc1
InChIInChI=1S/C27H21N7/c1-16-32-23-14-30-22-8-5-18(21-7-4-17-10-11-29-26(17)33-21)12-20(22)25(23)34(16)19-6-9-24(31-13-19)27(2,3)15-28/h4-14H,1-3H3,(H,29,33)
InChIKeyICJKKACYEOSIET-UHFFFAOYSA-N
XLogP5.62
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-6-yl)imidazo[4,5-c]quinolin-1-yl]-2-pyridinyl]propanenitrile?
The IUPAC name of 2-methyl-2-[5-[2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-6-yl)imidazo[4,5-c]quinolin-1-yl]-2-pyridinyl]propanenitrile (CID 167312187) is 2-methyl-2-[5-[2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-6-yl)imidazo[4,5-c]quinolin-1-yl]-2-pyridinyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[5-[2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-6-yl)imidazo[4,5-c]quinolin-1-yl]-2-pyridinyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[5-[2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-6-yl)imidazo[4,5-c]quinolin-1-yl]-2-pyridinyl]propanenitrile is Cc1nc2cnc3ccc(-c4ccc5cc[nH]c5n4)cc3c2n1-c1ccc(C(C)(C)C#N)nc1.
What is the InChIKey of 2-methyl-2-[5-[2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-6-yl)imidazo[4,5-c]quinolin-1-yl]-2-pyridinyl]propanenitrile?
The InChIKey is ICJKKACYEOSIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7/c1-16-32-23-14-30-22-8-5-18(21-7-4-17-10-11-29-26(17)33-21)12-20(22)25(23)34(16)19-6-9-24(31-13-19)27(2,3)15-28/h4-14H,1-3H3,(H,29,33).
What are the key properties of 2-methyl-2-[5-[2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-6-yl)imidazo[4,5-c]quinolin-1-yl]-2-pyridinyl]propanenitrile?
2-methyl-2-[5-[2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-6-yl)imidazo[4,5-c]quinolin-1-yl]-2-pyridinyl]propanenitrile has a molecular weight of 443.51 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-[2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-6-yl)imidazo[4,5-c]quinolin-1-yl]-2-pyridinyl]propanenitrile is sourced from PubChem (CID 167312187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).