4-[[5-[[[(3S)-1-(2-aminopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C22H23N7O — CID 10938254

IUPAC4-[[5-[[[(3S)-1-(2-aminopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccnc3N)C2)cc1
InChIInChI=1S/C22H23N7O/c23-10-16-3-5-17(6-4-16)13-29-15-25-11-19(29)12-27-18-7-9-28(14-18)22(30)20-2-1-8-26-21(20)24/h1-6,8,11,15,18,27H,7,9,12-14H2,(H2,24,26)/t18-/m0/s1
InChIKeyFVDAOYOQPWBPHV-SFHVURJKSA-N
MW401.47 g/mol
LogP1.78
Rot. Bonds6

About 4-[[5-[[[(3S)-1-(2-aminopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[[(3S)-1-(2-aminopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 10938254) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[[5-[[[(3S)-1-(2-aminopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[(3S)-1-(2-aminopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID10938254
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name4-[[5-[[[(3S)-1-(2-aminopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccnc3N)C2)cc1
InChIInChI=1S/C22H23N7O/c23-10-16-3-5-17(6-4-16)13-29-15-25-11-19(29)12-27-18-7-9-28(14-18)22(30)20-2-1-8-26-21(20)24/h1-6,8,11,15,18,27H,7,9,12-14H2,(H2,24,26)/t18-/m0/s1
InChIKeyFVDAOYOQPWBPHV-SFHVURJKSA-N
XLogP1.78
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3S)-1-(2-aminopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[(3S)-1-(2-aminopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 10938254) is 4-[[5-[[[(3S)-1-(2-aminopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[(3S)-1-(2-aminopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[(3S)-1-(2-aminopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccnc3N)C2)cc1.
What is the InChIKey of 4-[[5-[[[(3S)-1-(2-aminopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is FVDAOYOQPWBPHV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N7O/c23-10-16-3-5-17(6-4-16)13-29-15-25-11-19(29)12-27-18-7-9-28(14-18)22(30)20-2-1-8-26-21(20)24/h1-6,8,11,15,18,27H,7,9,12-14H2,(H2,24,26)/t18-/m0/s1.
What are the key properties of 4-[[5-[[[(3S)-1-(2-aminopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[(3S)-1-(2-aminopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 401.47 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3S)-1-(2-aminopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 10938254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).