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

C20H17F2N11O — CID 175527676

IUPAC3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(5-fluoro-1H-pyrazol-3-yl)isoquinolin-1-one
SMILESC[C@H](Nc1ncnc(N)c1-c1nnn(C)n1)c1cc2ccc(F)cc2c(=O)n1-c1cc(F)[nH]n1
InChIInChI=1S/C20H17F2N11O/c1-9(26-18-16(17(23)24-8-25-18)19-29-31-32(2)30-19)13-5-10-3-4-11(21)6-12(10)20(34)33(13)15-7-14(22)27-28-15/h3-9H,1-2H3,(H,27,28)(H3,23,24,25,26)/t9-/m0/s1
InChIKeyCAJGWAHGINEQBB-VIFPVBQESA-N
MW465.43 g/mol
LogP1.73
Rot. Bonds5

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

3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(5-fluoro-1H-pyrazol-3-yl)isoquinolin-1-one (PubChem CID 175527676) has the molecular formula C20H17F2N11O and a molecular weight of 465.43 g/mol. Its IUPAC name is 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(5-fluoro-1H-pyrazol-3-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(5-fluoro-1H-pyrazol-3-yl)isoquinolin-1-one
PubChem CID175527676
Molecular FormulaC20H17F2N11O
Molecular Weight465.43 g/mol
Exact Mass465.16
IUPAC Name3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(5-fluoro-1H-pyrazol-3-yl)isoquinolin-1-one
SMILESC[C@H](Nc1ncnc(N)c1-c1nnn(C)n1)c1cc2ccc(F)cc2c(=O)n1-c1cc(F)[nH]n1
InChIInChI=1S/C20H17F2N11O/c1-9(26-18-16(17(23)24-8-25-18)19-29-31-32(2)30-19)13-5-10-3-4-11(21)6-12(10)20(34)33(13)15-7-14(22)27-28-15/h3-9H,1-2H3,(H,27,28)(H3,23,24,25,26)/t9-/m0/s1
InChIKeyCAJGWAHGINEQBB-VIFPVBQESA-N
XLogP1.73
TPSA158.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(5-fluoro-1H-pyrazol-3-yl)isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(5-fluoro-1H-pyrazol-3-yl)isoquinolin-1-one (CID 175527676) is 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(5-fluoro-1H-pyrazol-3-yl)isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(5-fluoro-1H-pyrazol-3-yl)isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(5-fluoro-1H-pyrazol-3-yl)isoquinolin-1-one is C[C@H](Nc1ncnc(N)c1-c1nnn(C)n1)c1cc2ccc(F)cc2c(=O)n1-c1cc(F)[nH]n1.
What is the InChIKey of 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(5-fluoro-1H-pyrazol-3-yl)isoquinolin-1-one?
The InChIKey is CAJGWAHGINEQBB-VIFPVBQESA-N. The full InChI is InChI=1S/C20H17F2N11O/c1-9(26-18-16(17(23)24-8-25-18)19-29-31-32(2)30-19)13-5-10-3-4-11(21)6-12(10)20(34)33(13)15-7-14(22)27-28-15/h3-9H,1-2H3,(H,27,28)(H3,23,24,25,26)/t9-/m0/s1.
What are the key properties of 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(5-fluoro-1H-pyrazol-3-yl)isoquinolin-1-one?
3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(5-fluoro-1H-pyrazol-3-yl)isoquinolin-1-one has a molecular weight of 465.43 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(5-fluoro-1H-pyrazol-3-yl)isoquinolin-1-one is sourced from PubChem (CID 175527676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).