2-[3-(6-aminopyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one

C29H27N5O3 — CID 130249609

IUPAC2-[3-(6-aminopyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one
SMILESC=CC(=O)N1CC(c2cc3cc(C4CC4)ccc3c(=O)n2-c2cccc(-c3cc(N)ncn3)c2CO)C1
InChIInChI=1S/C29H27N5O3/c1-2-28(36)33-13-20(14-33)26-11-19-10-18(17-6-7-17)8-9-21(19)29(37)34(26)25-5-3-4-22(23(25)15-35)24-12-27(30)32-16-31-24/h2-5,8-12,16-17,20,35H,1,6-7,13-15H2,(H2,30,31,32)
InChIKeyAZSYXSMTLJHJNI-UHFFFAOYSA-N
MW493.57 g/mol
LogP3.51
Rot. Bonds6

About 2-[3-(6-aminopyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one

2-[3-(6-aminopyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one (PubChem CID 130249609) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-[3-(6-aminopyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one.

Molecular Properties

Compound Name2-[3-(6-aminopyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one
PubChem CID130249609
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name2-[3-(6-aminopyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one
SMILESC=CC(=O)N1CC(c2cc3cc(C4CC4)ccc3c(=O)n2-c2cccc(-c3cc(N)ncn3)c2CO)C1
InChIInChI=1S/C29H27N5O3/c1-2-28(36)33-13-20(14-33)26-11-19-10-18(17-6-7-17)8-9-21(19)29(37)34(26)25-5-3-4-22(23(25)15-35)24-12-27(30)32-16-31-24/h2-5,8-12,16-17,20,35H,1,6-7,13-15H2,(H2,30,31,32)
InChIKeyAZSYXSMTLJHJNI-UHFFFAOYSA-N
XLogP3.51
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 130249443
tert-butyl 3-[2-[3-(5-carbamoyl-1-methylpyrrol-3-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate
CID 130249641
tert-butyl 3-[2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate
CID 130249820
6-cyclopropyl-2-[3-[5-[(6-fluoro-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]isoquinolin-1-one
CID 44546934
6-cyclopropyl-3-(hydroxymethyl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-2-pyridinyl]phenyl]isoquinolin-1-one
CID 91139071
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 44601200
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 143920129
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[[3-(2-oxobut-3-enyl)phenyl]methyl]pyrazin-2-yl]phenyl]isoquinolin-1-one
CID 158532000
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-[(3S)-3-methylpiperidin-3-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]phthalazin-1-one
CID 90008872
1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-6-cyclopropylpyrrolo[2,3-b]pyridin-1-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one
CID 178148026
2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 161435782
[2-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-6-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl acetate
CID 135204448

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-aminopyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one?
The IUPAC name of 2-[3-(6-aminopyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one (CID 130249609) is 2-[3-(6-aminopyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one.
What is the SMILES notation for 2-[3-(6-aminopyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one?
The canonical SMILES for 2-[3-(6-aminopyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one is C=CC(=O)N1CC(c2cc3cc(C4CC4)ccc3c(=O)n2-c2cccc(-c3cc(N)ncn3)c2CO)C1.
What is the InChIKey of 2-[3-(6-aminopyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one?
The InChIKey is AZSYXSMTLJHJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-2-28(36)33-13-20(14-33)26-11-19-10-18(17-6-7-17)8-9-21(19)29(37)34(26)25-5-3-4-22(23(25)15-35)24-12-27(30)32-16-31-24/h2-5,8-12,16-17,20,35H,1,6-7,13-15H2,(H2,30,31,32).
What are the key properties of 2-[3-(6-aminopyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one?
2-[3-(6-aminopyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one has a molecular weight of 493.57 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-aminopyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one is sourced from PubChem (CID 130249609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).