8-[[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one

C20H21ClN6O — CID 44609041

IUPAC8-[[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(Nc2cc(Nc3cccc4c3C(=O)N(C)CC4)c(Cl)cn2)n(C)n1
InChIInChI=1S/C20H21ClN6O/c1-12-9-18(27(3)25-12)24-17-10-16(14(21)11-22-17)23-15-6-4-5-13-7-8-26(2)20(28)19(13)15/h4-6,9-11H,7-8H2,1-3H3,(H2,22,23,24)
InChIKeyAPJCJPMQAXEFCZ-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.89
Rot. Bonds4

About 8-[[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one

8-[[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 44609041) has the molecular formula C20H21ClN6O and a molecular weight of 396.88 g/mol. Its IUPAC name is 8-[[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-[[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID44609041
Molecular FormulaC20H21ClN6O
Molecular Weight396.88 g/mol
Exact Mass396.15
IUPAC Name8-[[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(Nc2cc(Nc3cccc4c3C(=O)N(C)CC4)c(Cl)cn2)n(C)n1
InChIInChI=1S/C20H21ClN6O/c1-12-9-18(27(3)25-12)24-17-10-16(14(21)11-22-17)23-15-6-4-5-13-7-8-26(2)20(28)19(13)15/h4-6,9-11H,7-8H2,1-3H3,(H2,22,23,24)
InChIKeyAPJCJPMQAXEFCZ-UHFFFAOYSA-N
XLogP3.89
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-[[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 44609041) is 8-[[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-[[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-[[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one is Cc1cc(Nc2cc(Nc3cccc4c3C(=O)N(C)CC4)c(Cl)cn2)n(C)n1.
What is the InChIKey of 8-[[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is APJCJPMQAXEFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O/c1-12-9-18(27(3)25-12)24-17-10-16(14(21)11-22-17)23-15-6-4-5-13-7-8-26(2)20(28)19(13)15/h4-6,9-11H,7-8H2,1-3H3,(H2,22,23,24).
What are the key properties of 8-[[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
8-[[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 396.88 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44609041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).