3-[1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-(1H-pyrazol-5-yl)isoquinolin-1-one

C21H21N11O — CID 175527785

IUPAC3-[1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-(1H-pyrazol-5-yl)isoquinolin-1-one
SMILESCc1cccc2cc(C(C)Nc3ncnc(N)c3-c3nnn(C)n3)n(-c3ccn[nH]3)c(=O)c12
InChIInChI=1S/C21H21N11O/c1-11-5-4-6-13-9-14(32(21(33)16(11)13)15-7-8-25-27-15)12(2)26-19-17(18(22)23-10-24-19)20-28-30-31(3)29-20/h4-10,12H,1-3H3,(H,25,27)(H3,22,23,24,26)
InChIKeyCEFHMSSTRKPJGE-UHFFFAOYSA-N
MW443.48 g/mol
LogP1.76
Rot. Bonds5

About 3-[1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-(1H-pyrazol-5-yl)isoquinolin-1-one

3-[1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-(1H-pyrazol-5-yl)isoquinolin-1-one (PubChem CID 175527785) has the molecular formula C21H21N11O and a molecular weight of 443.48 g/mol. Its IUPAC name is 3-[1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-(1H-pyrazol-5-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-(1H-pyrazol-5-yl)isoquinolin-1-one
PubChem CID175527785
Molecular FormulaC21H21N11O
Molecular Weight443.48 g/mol
Exact Mass443.19
IUPAC Name3-[1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-(1H-pyrazol-5-yl)isoquinolin-1-one
SMILESCc1cccc2cc(C(C)Nc3ncnc(N)c3-c3nnn(C)n3)n(-c3ccn[nH]3)c(=O)c12
InChIInChI=1S/C21H21N11O/c1-11-5-4-6-13-9-14(32(21(33)16(11)13)15-7-8-25-27-15)12(2)26-19-17(18(22)23-10-24-19)20-28-30-31(3)29-20/h4-10,12H,1-3H3,(H,25,27)(H3,22,23,24,26)
InChIKeyCEFHMSSTRKPJGE-UHFFFAOYSA-N
XLogP1.76
TPSA158.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-(1H-pyrazol-5-yl)isoquinolin-1-one?
The IUPAC name of 3-[1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-(1H-pyrazol-5-yl)isoquinolin-1-one (CID 175527785) is 3-[1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-(1H-pyrazol-5-yl)isoquinolin-1-one.
What is the SMILES notation for 3-[1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-(1H-pyrazol-5-yl)isoquinolin-1-one?
The canonical SMILES for 3-[1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-(1H-pyrazol-5-yl)isoquinolin-1-one is Cc1cccc2cc(C(C)Nc3ncnc(N)c3-c3nnn(C)n3)n(-c3ccn[nH]3)c(=O)c12.
What is the InChIKey of 3-[1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-(1H-pyrazol-5-yl)isoquinolin-1-one?
The InChIKey is CEFHMSSTRKPJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N11O/c1-11-5-4-6-13-9-14(32(21(33)16(11)13)15-7-8-25-27-15)12(2)26-19-17(18(22)23-10-24-19)20-28-30-31(3)29-20/h4-10,12H,1-3H3,(H,25,27)(H3,22,23,24,26).
What are the key properties of 3-[1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-(1H-pyrazol-5-yl)isoquinolin-1-one?
3-[1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-(1H-pyrazol-5-yl)isoquinolin-1-one has a molecular weight of 443.48 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-(1H-pyrazol-5-yl)isoquinolin-1-one is sourced from PubChem (CID 175527785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).