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

C19H19ClN6O — CID 44609040

IUPAC8-[[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2cccc(Nc3cc(Nc4ccnn4C)ncc3Cl)c2C1=O
InChIInChI=1S/C19H19ClN6O/c1-25-9-7-12-4-3-5-14(18(12)19(25)27)23-15-10-16(21-11-13(15)20)24-17-6-8-22-26(17)2/h3-6,8,10-11H,7,9H2,1-2H3,(H2,21,23,24)
InChIKeySXTIRXMNYXCRGH-UHFFFAOYSA-N
MW382.86 g/mol
LogP3.58
Rot. Bonds4

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

8-[[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 44609040) has the molecular formula C19H19ClN6O and a molecular weight of 382.86 g/mol. Its IUPAC name is 8-[[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-[[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID44609040
Molecular FormulaC19H19ClN6O
Molecular Weight382.86 g/mol
Exact Mass382.13
IUPAC Name8-[[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2cccc(Nc3cc(Nc4ccnn4C)ncc3Cl)c2C1=O
InChIInChI=1S/C19H19ClN6O/c1-25-9-7-12-4-3-5-14(18(12)19(25)27)23-15-10-16(21-11-13(15)20)24-17-6-8-22-26(17)2/h3-6,8,10-11H,7,9H2,1-2H3,(H2,21,23,24)
InChIKeySXTIRXMNYXCRGH-UHFFFAOYSA-N
XLogP3.58
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 53.58
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-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-[[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 44609040) is 8-[[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-[[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-[[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one is CN1CCc2cccc(Nc3cc(Nc4ccnn4C)ncc3Cl)c2C1=O.
What is the InChIKey of 8-[[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is SXTIRXMNYXCRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O/c1-25-9-7-12-4-3-5-14(18(12)19(25)27)23-15-10-16(21-11-13(15)20)24-17-6-8-22-26(17)2/h3-6,8,10-11H,7,9H2,1-2H3,(H2,21,23,24).
What are the key properties of 8-[[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
8-[[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 382.86 g/mol, XLogP of 3.58, 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-methylpyrazol-3-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44609040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).