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

C20H21ClN6O2 — CID 67309504

IUPAC8-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCOc1nn(C)cc1Nc1cc(Nc2cccc3c2C(=O)N(C)CC3)c(Cl)cn1
InChIInChI=1S/C20H21ClN6O2/c1-26-8-7-12-5-4-6-14(18(12)20(26)28)23-15-9-17(22-10-13(15)21)24-16-11-27(2)25-19(16)29-3/h4-6,9-11H,7-8H2,1-3H3,(H2,22,23,24)
InChIKeyDHRAZRLUXOOXIN-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.59
Rot. Bonds5

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

8-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 67309504) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 8-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID67309504
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name8-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCOc1nn(C)cc1Nc1cc(Nc2cccc3c2C(=O)N(C)CC3)c(Cl)cn1
InChIInChI=1S/C20H21ClN6O2/c1-26-8-7-12-5-4-6-14(18(12)20(26)28)23-15-9-17(22-10-13(15)21)24-16-11-27(2)25-19(16)29-3/h4-6,9-11H,7-8H2,1-3H3,(H2,22,23,24)
InChIKeyDHRAZRLUXOOXIN-UHFFFAOYSA-N
XLogP3.59
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 67309504) is 8-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one is COc1nn(C)cc1Nc1cc(Nc2cccc3c2C(=O)N(C)CC3)c(Cl)cn1.
What is the InChIKey of 8-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is DHRAZRLUXOOXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-26-8-7-12-5-4-6-14(18(12)20(26)28)23-15-9-17(22-10-13(15)21)24-16-11-27(2)25-19(16)29-3/h4-6,9-11H,7-8H2,1-3H3,(H2,22,23,24).
What are the key properties of 8-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
8-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 412.88 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 67309504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).