N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide

C23H20ClN7O — CID 140929540

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide
SMILES[C-]#[N+]c1cc(C(=O)NCc2c(C)cc(N)nc2C)n(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C23H20ClN7O/c1-13-6-21(25)29-14(2)18(13)11-28-23(32)20-9-22(26-3)30-31(20)12-15-4-5-19-16(7-15)8-17(24)10-27-19/h4-10H,11-12H2,1-2H3,(H2,25,29)(H,28,32)
InChIKeySHWKGHADNFUPCR-UHFFFAOYSA-N
MW445.91 g/mol
LogP4.21
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide (PubChem CID 140929540) has the molecular formula C23H20ClN7O and a molecular weight of 445.91 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide
PubChem CID140929540
Molecular FormulaC23H20ClN7O
Molecular Weight445.91 g/mol
Exact Mass445.14
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide
SMILES[C-]#[N+]c1cc(C(=O)NCc2c(C)cc(N)nc2C)n(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C23H20ClN7O/c1-13-6-21(25)29-14(2)18(13)11-28-23(32)20-9-22(26-3)30-31(20)12-15-4-5-19-16(7-15)8-17(24)10-27-19/h4-10H,11-12H2,1-2H3,(H2,25,29)(H,28,32)
InChIKeySHWKGHADNFUPCR-UHFFFAOYSA-N
XLogP4.21
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

8-(2-amino-3-chloro-5-(1-methyl-1H-indazol-5-yl)pyridin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 74222277
N-(6-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)pyridine-2-carboxamide
CID 1397035
(5-Amino-8-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridin-2-yl)(piperazin-1-yl)methanone
CID 118660710
US10981893, Example 22
CID 124173195
N-[1-(3-chloro-5-fluoro-2-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide
CID 135125802
N-[1-(3-chloro-5-cyano-2-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide
CID 135125807
N-[1-(5-chloro-3-fluoro-2-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide
CID 135126262
N-[1-(3-chloro-2-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide
CID 135126270
tert-Butyl 5-((1-((3-chloroquinolin-6-yl)methyl)-1H-pyrazole-4-carboxamido)methyl)-4,6-dimethylpyridin-2-ylcarbamate
CID 58081248
N-[6-methyl-1-(2-methylpropyl)pyrazolo[3,4-b]quinolin-3-yl]pyridine-2-carboxamide
CID 1400841
N-(2-(4-chlorophenyl)-2H-pyrazolo[3,4-c]quinolin-4-yl)isonicotinamide
CID 44570157
8-[2-Amino-3-chloro-5-(1-propan-2-ylindazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 127047567

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide (CID 140929540) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide is [C-]#[N+]c1cc(C(=O)NCc2c(C)cc(N)nc2C)n(Cc2ccc3ncc(Cl)cc3c2)n1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide?
The InChIKey is SHWKGHADNFUPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O/c1-13-6-21(25)29-14(2)18(13)11-28-23(32)20-9-22(26-3)30-31(20)12-15-4-5-19-16(7-15)8-17(24)10-27-19/h4-10H,11-12H2,1-2H3,(H2,25,29)(H,28,32).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide has a molecular weight of 445.91 g/mol, XLogP of 4.21, 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]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide is sourced from PubChem (CID 140929540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).