2-[[8-amino-7-fluoro-6-(4-methyl-2-propan-2-yloxypyrimidin-5-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C27H31FN8O2 — CID 135342968

IUPAC2-[[8-amino-7-fluoro-6-(4-methyl-2-propan-2-yloxypyrimidin-5-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1nc(OC(C)C)ncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(N)c1F
InChIInChI=1S/C27H31FN8O2/c1-14(2)35-7-6-18-10-23(34-36(18)13-24(35)37)33-22-9-17-8-19(25(28)26(29)21(17)12-30-22)20-11-31-27(32-16(20)5)38-15(3)4/h8-12,14-15H,6-7,13,29H2,1-5H3,(H,30,33,34)
InChIKeyNKIUXEUASYUUTH-UHFFFAOYSA-N
MW518.60 g/mol
LogP4.24
Rot. Bonds6

About 2-[[8-amino-7-fluoro-6-(4-methyl-2-propan-2-yloxypyrimidin-5-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[8-amino-7-fluoro-6-(4-methyl-2-propan-2-yloxypyrimidin-5-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342968) has the molecular formula C27H31FN8O2 and a molecular weight of 518.60 g/mol. Its IUPAC name is 2-[[8-amino-7-fluoro-6-(4-methyl-2-propan-2-yloxypyrimidin-5-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[8-amino-7-fluoro-6-(4-methyl-2-propan-2-yloxypyrimidin-5-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID135342968
Molecular FormulaC27H31FN8O2
Molecular Weight518.60 g/mol
Exact Mass518.26
IUPAC Name2-[[8-amino-7-fluoro-6-(4-methyl-2-propan-2-yloxypyrimidin-5-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1nc(OC(C)C)ncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(N)c1F
InChIInChI=1S/C27H31FN8O2/c1-14(2)35-7-6-18-10-23(34-36(18)13-24(35)37)33-22-9-17-8-19(25(28)26(29)21(17)12-30-22)20-11-31-27(32-16(20)5)38-15(3)4/h8-12,14-15H,6-7,13,29H2,1-5H3,(H,30,33,34)
InChIKeyNKIUXEUASYUUTH-UHFFFAOYSA-N
XLogP4.24
TPSA124.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-amino-7-fluoro-6-(4-methyl-2-propan-2-yloxypyrimidin-5-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[8-amino-7-fluoro-6-(4-methyl-2-propan-2-yloxypyrimidin-5-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342968) is 2-[[8-amino-7-fluoro-6-(4-methyl-2-propan-2-yloxypyrimidin-5-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[8-amino-7-fluoro-6-(4-methyl-2-propan-2-yloxypyrimidin-5-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[8-amino-7-fluoro-6-(4-methyl-2-propan-2-yloxypyrimidin-5-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is Cc1nc(OC(C)C)ncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(N)c1F.
What is the InChIKey of 2-[[8-amino-7-fluoro-6-(4-methyl-2-propan-2-yloxypyrimidin-5-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is NKIUXEUASYUUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O2/c1-14(2)35-7-6-18-10-23(34-36(18)13-24(35)37)33-22-9-17-8-19(25(28)26(29)21(17)12-30-22)20-11-31-27(32-16(20)5)38-15(3)4/h8-12,14-15H,6-7,13,29H2,1-5H3,(H,30,33,34).
What are the key properties of 2-[[8-amino-7-fluoro-6-(4-methyl-2-propan-2-yloxypyrimidin-5-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[8-amino-7-fluoro-6-(4-methyl-2-propan-2-yloxypyrimidin-5-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 518.60 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-7-fluoro-6-(4-methyl-2-propan-2-yloxypyrimidin-5-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135342968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).