2-[(6-methylpyrimidin-4-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline-8-carbonitrile

C22H21N7 — CID 135325140

IUPAC2-[(6-methylpyrimidin-4-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline-8-carbonitrile
SMILESCc1cc(Cc2nc3cnc4ccc(C#N)cc4c3n2[C@@H]2CCN(C)C2)ncn1
InChIInChI=1S/C22H21N7/c1-14-7-16(26-13-25-14)9-21-27-20-11-24-19-4-3-15(10-23)8-18(19)22(20)29(21)17-5-6-28(2)12-17/h3-4,7-8,11,13,17H,5-6,9,12H2,1-2H3/t17-/m1/s1
InChIKeyNZGUBUFNKSWTBS-QGZVFWFLSA-N
MW383.46 g/mol
LogP3.02
Rot. Bonds3

About 2-[(6-methylpyrimidin-4-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline-8-carbonitrile

2-[(6-methylpyrimidin-4-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline-8-carbonitrile (PubChem CID 135325140) has the molecular formula C22H21N7 and a molecular weight of 383.46 g/mol. Its IUPAC name is 2-[(6-methylpyrimidin-4-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline-8-carbonitrile.

Molecular Properties

Compound Name2-[(6-methylpyrimidin-4-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline-8-carbonitrile
PubChem CID135325140
Molecular FormulaC22H21N7
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Name2-[(6-methylpyrimidin-4-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline-8-carbonitrile
SMILESCc1cc(Cc2nc3cnc4ccc(C#N)cc4c3n2[C@@H]2CCN(C)C2)ncn1
InChIInChI=1S/C22H21N7/c1-14-7-16(26-13-25-14)9-21-27-20-11-24-19-4-3-15(10-23)8-18(19)22(20)29(21)17-5-6-28(2)12-17/h3-4,7-8,11,13,17H,5-6,9,12H2,1-2H3/t17-/m1/s1
InChIKeyNZGUBUFNKSWTBS-QGZVFWFLSA-N
XLogP3.02
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methylpyrimidin-4-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline-8-carbonitrile?
The IUPAC name of 2-[(6-methylpyrimidin-4-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline-8-carbonitrile (CID 135325140) is 2-[(6-methylpyrimidin-4-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline-8-carbonitrile.
What is the SMILES notation for 2-[(6-methylpyrimidin-4-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline-8-carbonitrile?
The canonical SMILES for 2-[(6-methylpyrimidin-4-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline-8-carbonitrile is Cc1cc(Cc2nc3cnc4ccc(C#N)cc4c3n2[C@@H]2CCN(C)C2)ncn1.
What is the InChIKey of 2-[(6-methylpyrimidin-4-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline-8-carbonitrile?
The InChIKey is NZGUBUFNKSWTBS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21N7/c1-14-7-16(26-13-25-14)9-21-27-20-11-24-19-4-3-15(10-23)8-18(19)22(20)29(21)17-5-6-28(2)12-17/h3-4,7-8,11,13,17H,5-6,9,12H2,1-2H3/t17-/m1/s1.
What are the key properties of 2-[(6-methylpyrimidin-4-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline-8-carbonitrile?
2-[(6-methylpyrimidin-4-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline-8-carbonitrile has a molecular weight of 383.46 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methylpyrimidin-4-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline-8-carbonitrile is sourced from PubChem (CID 135325140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).