N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxamide

C26H22Cl2N6O — CID 138658520

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccnc(Cl)c12
InChIInChI=1S/C26H22Cl2N6O/c1-14-7-23(29)33-15(2)19(14)11-32-26(35)20-13-34(22-5-6-30-25(28)24(20)22)12-16-3-4-21-17(8-16)9-18(27)10-31-21/h3-10,13H,11-12H2,1-2H3,(H2,29,33)(H,32,35)
InChIKeyJVZCWXRBCHQECY-UHFFFAOYSA-N
MW505.41 g/mol
LogP5.46
Rot. Bonds5

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

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxamide (PubChem CID 138658520) has the molecular formula C26H22Cl2N6O and a molecular weight of 505.41 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxamide
PubChem CID138658520
Molecular FormulaC26H22Cl2N6O
Molecular Weight505.41 g/mol
Exact Mass504.12
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccnc(Cl)c12
InChIInChI=1S/C26H22Cl2N6O/c1-14-7-23(29)33-15(2)19(14)11-32-26(35)20-13-34(22-5-6-30-25(28)24(20)22)12-16-3-4-21-17(8-16)9-18(27)10-31-21/h3-10,13H,11-12H2,1-2H3,(H2,29,33)(H,32,35)
InChIKeyJVZCWXRBCHQECY-UHFFFAOYSA-N
XLogP5.46
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxamide (CID 138658520) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccnc(Cl)c12.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxamide?
The InChIKey is JVZCWXRBCHQECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N6O/c1-14-7-23(29)33-15(2)19(14)11-32-26(35)20-13-34(22-5-6-30-25(28)24(20)22)12-16-3-4-21-17(8-16)9-18(27)10-31-21/h3-10,13H,11-12H2,1-2H3,(H2,29,33)(H,32,35).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxamide has a molecular weight of 505.41 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 138658520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).