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

C27H28N6O — CID 147149946

IUPAC2-[6-(1-cyclopropylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C6CC6)c5)ccc4cn3)ccn2)CC1
InChIInChI=1S/C27H28N6O/c1-31-8-10-32(11-9-31)27-14-20(6-7-28-27)26(34)15-24-13-22-12-19(2-3-21(22)16-29-24)23-17-30-33(18-23)25-4-5-25/h2-3,6-7,12-14,16-18,25H,4-5,8-11,15H2,1H3
InChIKeyBTUIQYXLBXMNKE-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.01
Rot. Bonds6

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

2-[6-(1-cyclopropylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone (PubChem CID 147149946) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[6-(1-cyclopropylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[6-(1-cyclopropylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
PubChem CID147149946
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name2-[6-(1-cyclopropylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C6CC6)c5)ccc4cn3)ccn2)CC1
InChIInChI=1S/C27H28N6O/c1-31-8-10-32(11-9-31)27-14-20(6-7-28-27)26(34)15-24-13-22-12-19(2-3-21(22)16-29-24)23-17-30-33(18-23)25-4-5-25/h2-3,6-7,12-14,16-18,25H,4-5,8-11,15H2,1H3
InChIKeyBTUIQYXLBXMNKE-UHFFFAOYSA-N
XLogP4.01
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[6-(1-cyclopropylpyrazol-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
(5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
CID 153572417
N-[(1,2-Dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-1H-indazole-4-carboxamide
CID 54596764
[8-(4-Methylpiperazin-1-yl)-2,3-dihydropyrrolo[3,2-g]isoquinolin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 44404249
(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
(S)-(2-methyl-4-(4-(pyridin-2-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891106
(S)-(2-methyl-4-(4-(pyridin-3-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891162
(S)-(2-methyl-4-(4-(pyridin-4-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891163
(R)-(3-methyl-4-(4-(pyridin-4-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 49862311

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-cyclopropylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The IUPAC name of 2-[6-(1-cyclopropylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone (CID 147149946) is 2-[6-(1-cyclopropylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone.
What is the SMILES notation for 2-[6-(1-cyclopropylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The canonical SMILES for 2-[6-(1-cyclopropylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone is CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C6CC6)c5)ccc4cn3)ccn2)CC1.
What is the InChIKey of 2-[6-(1-cyclopropylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The InChIKey is BTUIQYXLBXMNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-31-8-10-32(11-9-31)27-14-20(6-7-28-27)26(34)15-24-13-22-12-19(2-3-21(22)16-29-24)23-17-30-33(18-23)25-4-5-25/h2-3,6-7,12-14,16-18,25H,4-5,8-11,15H2,1H3.
What are the key properties of 2-[6-(1-cyclopropylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
2-[6-(1-cyclopropylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone has a molecular weight of 452.56 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-cyclopropylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone is sourced from PubChem (CID 147149946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).