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

C27H22ClN7O — CID 134178629

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-c]pyridine-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2cncc(C#N)c12
InChIInChI=1S/C27H22ClN7O/c1-15-5-25(30)34-16(2)21(15)11-33-27(36)22-14-35(24-12-31-9-19(8-29)26(22)24)13-17-3-4-23-18(6-17)7-20(28)10-32-23/h3-7,9-10,12,14H,11,13H2,1-2H3,(H2,30,34)(H,33,36)
InChIKeySSGRYFOBYQPFKP-UHFFFAOYSA-N
MW495.97 g/mol
LogP4.68
Rot. Bonds5

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

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-c]pyridine-3-carboxamide (PubChem CID 134178629) has the molecular formula C27H22ClN7O and a molecular weight of 495.97 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-c]pyridine-3-carboxamide
PubChem CID134178629
Molecular FormulaC27H22ClN7O
Molecular Weight495.97 g/mol
Exact Mass495.16
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-c]pyridine-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2cncc(C#N)c12
InChIInChI=1S/C27H22ClN7O/c1-15-5-25(30)34-16(2)21(15)11-33-27(36)22-14-35(24-12-31-9-19(8-29)26(22)24)13-17-3-4-23-18(6-17)7-20(28)10-32-23/h3-7,9-10,12,14H,11,13H2,1-2H3,(H2,30,34)(H,33,36)
InChIKeySSGRYFOBYQPFKP-UHFFFAOYSA-N
XLogP4.68
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-c]pyridine-3-carboxamide (CID 134178629) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-c]pyridine-3-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2cncc(C#N)c12.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-c]pyridine-3-carboxamide?
The InChIKey is SSGRYFOBYQPFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN7O/c1-15-5-25(30)34-16(2)21(15)11-33-27(36)22-14-35(24-12-31-9-19(8-29)26(22)24)13-17-3-4-23-18(6-17)7-20(28)10-32-23/h3-7,9-10,12,14H,11,13H2,1-2H3,(H2,30,34)(H,33,36).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-c]pyridine-3-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-c]pyridine-3-carboxamide has a molecular weight of 495.97 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 134178629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).