3-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(1H-pyrazol-5-yl)isoquinolin-1-one

C21H18FN9O2 — CID 175527587

IUPAC3-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(1H-pyrazol-5-yl)isoquinolin-1-one
SMILESCc1nnc(-c2c(N)ncnc2NC(C)c2cc3ccc(F)cc3c(=O)n2-c2ccn[nH]2)o1
InChIInChI=1S/C21H18FN9O2/c1-10(27-19-17(18(23)24-9-25-19)20-30-28-11(2)33-20)15-7-12-3-4-13(22)8-14(12)21(32)31(15)16-5-6-26-29-16/h3-10H,1-2H3,(H,26,29)(H3,23,24,25,27)
InChIKeyNVECGIDLWGHLIE-UHFFFAOYSA-N
MW447.43 g/mol
LogP2.76
Rot. Bonds5

About 3-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(1H-pyrazol-5-yl)isoquinolin-1-one

3-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(1H-pyrazol-5-yl)isoquinolin-1-one (PubChem CID 175527587) has the molecular formula C21H18FN9O2 and a molecular weight of 447.43 g/mol. Its IUPAC name is 3-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(1H-pyrazol-5-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(1H-pyrazol-5-yl)isoquinolin-1-one
PubChem CID175527587
Molecular FormulaC21H18FN9O2
Molecular Weight447.43 g/mol
Exact Mass447.16
IUPAC Name3-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(1H-pyrazol-5-yl)isoquinolin-1-one
SMILESCc1nnc(-c2c(N)ncnc2NC(C)c2cc3ccc(F)cc3c(=O)n2-c2ccn[nH]2)o1
InChIInChI=1S/C21H18FN9O2/c1-10(27-19-17(18(23)24-9-25-19)20-30-28-11(2)33-20)15-7-12-3-4-13(22)8-14(12)21(32)31(15)16-5-6-26-29-16/h3-10H,1-2H3,(H,26,29)(H3,23,24,25,27)
InChIKeyNVECGIDLWGHLIE-UHFFFAOYSA-N
XLogP2.76
TPSA153.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(1H-pyrazol-5-yl)isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(1H-pyrazol-5-yl)isoquinolin-1-one?
The IUPAC name of 3-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(1H-pyrazol-5-yl)isoquinolin-1-one (CID 175527587) is 3-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(1H-pyrazol-5-yl)isoquinolin-1-one.
What is the SMILES notation for 3-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(1H-pyrazol-5-yl)isoquinolin-1-one?
The canonical SMILES for 3-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(1H-pyrazol-5-yl)isoquinolin-1-one is Cc1nnc(-c2c(N)ncnc2NC(C)c2cc3ccc(F)cc3c(=O)n2-c2ccn[nH]2)o1.
What is the InChIKey of 3-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(1H-pyrazol-5-yl)isoquinolin-1-one?
The InChIKey is NVECGIDLWGHLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN9O2/c1-10(27-19-17(18(23)24-9-25-19)20-30-28-11(2)33-20)15-7-12-3-4-13(22)8-14(12)21(32)31(15)16-5-6-26-29-16/h3-10H,1-2H3,(H,26,29)(H3,23,24,25,27).
What are the key properties of 3-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(1H-pyrazol-5-yl)isoquinolin-1-one?
3-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(1H-pyrazol-5-yl)isoquinolin-1-one has a molecular weight of 447.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(1H-pyrazol-5-yl)isoquinolin-1-one is sourced from PubChem (CID 175527587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).