2-[1-amino-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone

C25H27N7O — CID 147054915

IUPAC2-[1-amino-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4c(N)n3)ccn2)CC1
InChIInChI=1S/C25H27N7O/c1-30-7-9-32(10-8-30)24-13-18(5-6-27-24)23(33)14-21-12-19-11-17(20-15-28-31(2)16-20)3-4-22(19)25(26)29-21/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H2,26,29)
InChIKeyBCAUZKFMWJKCNV-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.79
Rot. Bonds5

About 2-[1-amino-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone

2-[1-amino-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone (PubChem CID 147054915) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-[1-amino-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[1-amino-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
PubChem CID147054915
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name2-[1-amino-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4c(N)n3)ccn2)CC1
InChIInChI=1S/C25H27N7O/c1-30-7-9-32(10-8-30)24-13-18(5-6-27-24)23(33)14-21-12-19-11-17(20-15-28-31(2)16-20)3-4-22(19)25(26)29-21/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H2,26,29)
InChIKeyBCAUZKFMWJKCNV-UHFFFAOYSA-N
XLogP2.79
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-amino-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone with MolForge

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Related Compounds

Cirtuvivint
CID 132056570
Gsk 343
CID 71268957
Unc1999
CID 72551585
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CID 44404249
8-[4-[2-[4-(3-pyridin-3-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
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CID 10644061
6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]nicotinamide
CID 25065064
(r)-(3-Methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl)(phenyl)methanone
CID 25226762
(r)-(3-Methyl-4-(4-phenylpyrido[4,3-d]pyridazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 25226764

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The IUPAC name of 2-[1-amino-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone (CID 147054915) is 2-[1-amino-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone.
What is the SMILES notation for 2-[1-amino-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The canonical SMILES for 2-[1-amino-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone is CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4c(N)n3)ccn2)CC1.
What is the InChIKey of 2-[1-amino-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The InChIKey is BCAUZKFMWJKCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-30-7-9-32(10-8-30)24-13-18(5-6-27-24)23(33)14-21-12-19-11-17(20-15-28-31(2)16-20)3-4-22(19)25(26)29-21/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H2,26,29).
What are the key properties of 2-[1-amino-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
2-[1-amino-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone has a molecular weight of 441.54 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone is sourced from PubChem (CID 147054915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).