2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[2-(3-hydroxyazetidin-1-yl)ethyl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C27H29FN8O2 — CID 146310347

IUPAC2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[2-(3-hydroxyazetidin-1-yl)ethyl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(CCN3CC(O)C3)CC4)ncc2cc1F
InChIInChI=1S/C27H29FN8O2/c1-16-22(11-30-12-24(16)29)21-6-17-8-25(31-10-18(17)7-23(21)28)32-26-9-19-2-3-35(27(38)15-36(19)33-26)5-4-34-13-20(37)14-34/h6-12,20,37H,2-5,13-15,29H2,1H3,(H,31,32,33)
InChIKeyFXBRUNFMNPCYBI-UHFFFAOYSA-N
MW516.58 g/mol
LogP2.33
Rot. Bonds6

About 2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[2-(3-hydroxyazetidin-1-yl)ethyl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[2-(3-hydroxyazetidin-1-yl)ethyl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 146310347) has the molecular formula C27H29FN8O2 and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[2-(3-hydroxyazetidin-1-yl)ethyl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[2-(3-hydroxyazetidin-1-yl)ethyl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID146310347
Molecular FormulaC27H29FN8O2
Molecular Weight516.58 g/mol
Exact Mass516.24
IUPAC Name2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[2-(3-hydroxyazetidin-1-yl)ethyl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(CCN3CC(O)C3)CC4)ncc2cc1F
InChIInChI=1S/C27H29FN8O2/c1-16-22(11-30-12-24(16)29)21-6-17-8-25(31-10-18(17)7-23(21)28)32-26-9-19-2-3-35(27(38)15-36(19)33-26)5-4-34-13-20(37)14-34/h6-12,20,37H,2-5,13-15,29H2,1H3,(H,31,32,33)
InChIKeyFXBRUNFMNPCYBI-UHFFFAOYSA-N
XLogP2.33
TPSA125.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[2-(3-hydroxyazetidin-1-yl)ethyl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[2-(3-hydroxyazetidin-1-yl)ethyl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[2-(3-hydroxyazetidin-1-yl)ethyl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 146310347) is 2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[2-(3-hydroxyazetidin-1-yl)ethyl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[2-(3-hydroxyazetidin-1-yl)ethyl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[2-(3-hydroxyazetidin-1-yl)ethyl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is Cc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(CCN3CC(O)C3)CC4)ncc2cc1F.
What is the InChIKey of 2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[2-(3-hydroxyazetidin-1-yl)ethyl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is FXBRUNFMNPCYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O2/c1-16-22(11-30-12-24(16)29)21-6-17-8-25(31-10-18(17)7-23(21)28)32-26-9-19-2-3-35(27(38)15-36(19)33-26)5-4-34-13-20(37)14-34/h6-12,20,37H,2-5,13-15,29H2,1H3,(H,31,32,33).
What are the key properties of 2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[2-(3-hydroxyazetidin-1-yl)ethyl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[2-(3-hydroxyazetidin-1-yl)ethyl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 516.58 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[2-(3-hydroxyazetidin-1-yl)ethyl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 146310347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).