3-(2-amino-6-methylpyrimidin-4-yl)-1-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]methyl]-7H-isoquinolin-8-one

C29H33N5O2 — CID 58093633

IUPAC3-(2-amino-6-methylpyrimidin-4-yl)-1-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]methyl]-7H-isoquinolin-8-one
SMILESCOCCN1CCC(c2ccc(Cc3nc(-c4cc(C)nc(N)n4)cc4c3C(=O)CC=C4)cc2)CC1
InChIInChI=1S/C29H33N5O2/c1-19-16-24(33-29(30)31-19)25-18-23-4-3-5-27(35)28(23)26(32-25)17-20-6-8-21(9-7-20)22-10-12-34(13-11-22)14-15-36-2/h3-4,6-9,16,18,22H,5,10-15,17H2,1-2H3,(H2,30,31,33)
InChIKeyDYOSOXSMWJSOOQ-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.45
Rot. Bonds7

About 3-(2-amino-6-methylpyrimidin-4-yl)-1-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]methyl]-7H-isoquinolin-8-one

3-(2-amino-6-methylpyrimidin-4-yl)-1-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]methyl]-7H-isoquinolin-8-one (PubChem CID 58093633) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 3-(2-amino-6-methylpyrimidin-4-yl)-1-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]methyl]-7H-isoquinolin-8-one.

Molecular Properties

Compound Name3-(2-amino-6-methylpyrimidin-4-yl)-1-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]methyl]-7H-isoquinolin-8-one
PubChem CID58093633
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name3-(2-amino-6-methylpyrimidin-4-yl)-1-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]methyl]-7H-isoquinolin-8-one
SMILESCOCCN1CCC(c2ccc(Cc3nc(-c4cc(C)nc(N)n4)cc4c3C(=O)CC=C4)cc2)CC1
InChIInChI=1S/C29H33N5O2/c1-19-16-24(33-29(30)31-19)25-18-23-4-3-5-27(35)28(23)26(32-25)17-20-6-8-21(9-7-20)22-10-12-34(13-11-22)14-15-36-2/h3-4,6-9,16,18,22H,5,10-15,17H2,1-2H3,(H2,30,31,33)
InChIKeyDYOSOXSMWJSOOQ-UHFFFAOYSA-N
XLogP4.45
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-methylpyrimidin-4-yl)-1-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]methyl]-7H-isoquinolin-8-one?
The IUPAC name of 3-(2-amino-6-methylpyrimidin-4-yl)-1-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]methyl]-7H-isoquinolin-8-one (CID 58093633) is 3-(2-amino-6-methylpyrimidin-4-yl)-1-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]methyl]-7H-isoquinolin-8-one.
What is the SMILES notation for 3-(2-amino-6-methylpyrimidin-4-yl)-1-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]methyl]-7H-isoquinolin-8-one?
The canonical SMILES for 3-(2-amino-6-methylpyrimidin-4-yl)-1-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]methyl]-7H-isoquinolin-8-one is COCCN1CCC(c2ccc(Cc3nc(-c4cc(C)nc(N)n4)cc4c3C(=O)CC=C4)cc2)CC1.
What is the InChIKey of 3-(2-amino-6-methylpyrimidin-4-yl)-1-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]methyl]-7H-isoquinolin-8-one?
The InChIKey is DYOSOXSMWJSOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-19-16-24(33-29(30)31-19)25-18-23-4-3-5-27(35)28(23)26(32-25)17-20-6-8-21(9-7-20)22-10-12-34(13-11-22)14-15-36-2/h3-4,6-9,16,18,22H,5,10-15,17H2,1-2H3,(H2,30,31,33).
What are the key properties of 3-(2-amino-6-methylpyrimidin-4-yl)-1-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]methyl]-7H-isoquinolin-8-one?
3-(2-amino-6-methylpyrimidin-4-yl)-1-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]methyl]-7H-isoquinolin-8-one has a molecular weight of 483.62 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-methylpyrimidin-4-yl)-1-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]methyl]-7H-isoquinolin-8-one is sourced from PubChem (CID 58093633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).