2-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide

C22H22ClN7O — CID 134177999

IUPAC2-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c(N)n1
InChIInChI=1S/C22H22ClN7O/c1-12-5-20(24)28-13(2)17(12)9-27-21(31)19-11-30(22(25)29-19)10-14-3-4-18-15(6-14)7-16(23)8-26-18/h3-8,11H,9-10H2,1-2H3,(H2,24,28)(H2,25,29)(H,27,31)
InChIKeySKQOIDQWNDVKDS-UHFFFAOYSA-N
MW435.92 g/mol
LogP3.24
Rot. Bonds5

About 2-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide

2-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide (PubChem CID 134177999) has the molecular formula C22H22ClN7O and a molecular weight of 435.92 g/mol. Its IUPAC name is 2-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide
PubChem CID134177999
Molecular FormulaC22H22ClN7O
Molecular Weight435.92 g/mol
Exact Mass435.16
IUPAC Name2-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c(N)n1
InChIInChI=1S/C22H22ClN7O/c1-12-5-20(24)28-13(2)17(12)9-27-21(31)19-11-30(22(25)29-19)10-14-3-4-18-15(6-14)7-16(23)8-26-18/h3-8,11H,9-10H2,1-2H3,(H2,24,28)(H2,25,29)(H,27,31)
InChIKeySKQOIDQWNDVKDS-UHFFFAOYSA-N
XLogP3.24
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide?
The IUPAC name of 2-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide (CID 134177999) is 2-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c(N)n1.
What is the InChIKey of 2-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide?
The InChIKey is SKQOIDQWNDVKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O/c1-12-5-20(24)28-13(2)17(12)9-27-21(31)19-11-30(22(25)29-19)10-14-3-4-18-15(6-14)7-16(23)8-26-18/h3-8,11H,9-10H2,1-2H3,(H2,24,28)(H2,25,29)(H,27,31).
What are the key properties of 2-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide?
2-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide has a molecular weight of 435.92 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 134177999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).