1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]isoquinolin-3-amine

C23H22FN7O — CID 166535389

IUPAC1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]isoquinolin-3-amine
SMILESCOc1nc(N2CC3CCC(C2)N3)c2cnc(-c3nc(N)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C23H22FN7O/c1-32-23-29-19-16(22(30-23)31-10-13-6-7-14(11-31)27-13)9-26-21(18(19)24)20-15-5-3-2-4-12(15)8-17(25)28-20/h2-5,8-9,13-14,27H,6-7,10-11H2,1H3,(H2,25,28)
InChIKeyBTBOKIDOEZSAOU-UHFFFAOYSA-N
MW431.48 g/mol
LogP2.91
Rot. Bonds3

About 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]isoquinolin-3-amine

1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]isoquinolin-3-amine (PubChem CID 166535389) has the molecular formula C23H22FN7O and a molecular weight of 431.48 g/mol. Its IUPAC name is 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]isoquinolin-3-amine.

Molecular Properties

Compound Name1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]isoquinolin-3-amine
PubChem CID166535389
Molecular FormulaC23H22FN7O
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]isoquinolin-3-amine
SMILESCOc1nc(N2CC3CCC(C2)N3)c2cnc(-c3nc(N)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C23H22FN7O/c1-32-23-29-19-16(22(30-23)31-10-13-6-7-14(11-31)27-13)9-26-21(18(19)24)20-15-5-3-2-4-12(15)8-17(25)28-20/h2-5,8-9,13-14,27H,6-7,10-11H2,1H3,(H2,25,28)
InChIKeyBTBOKIDOEZSAOU-UHFFFAOYSA-N
XLogP2.91
TPSA102.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-8-fluoroisoquinolin-3-amine;ethane;1-methylazetidine
CID 166535586
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 166535276
4-[4-(8,10-diazabicyclo[4.3.1]decan-8-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;ethane;1-methylpyrrolidine
CID 156645526
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 164521427
7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;1-methylpyrrolidine
CID 156645714
4-chloro-6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167162181
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;ethane
CID 176937826
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
CID 170186667
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170387970
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(5-fluoro-2-pyridinyl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 164521388
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methyl-7-naphthalen-1-ylpyrido[4,3-d]pyrimidine
CID 170100510
4-[2-(azetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;methanol
CID 156645490

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]isoquinolin-3-amine?
The IUPAC name of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]isoquinolin-3-amine (CID 166535389) is 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]isoquinolin-3-amine.
What is the SMILES notation for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]isoquinolin-3-amine?
The canonical SMILES for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]isoquinolin-3-amine is COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3nc(N)cc4ccccc34)c(F)c2n1.
What is the InChIKey of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]isoquinolin-3-amine?
The InChIKey is BTBOKIDOEZSAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O/c1-32-23-29-19-16(22(30-23)31-10-13-6-7-14(11-31)27-13)9-26-21(18(19)24)20-15-5-3-2-4-12(15)8-17(25)28-20/h2-5,8-9,13-14,27H,6-7,10-11H2,1H3,(H2,25,28).
What are the key properties of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]isoquinolin-3-amine?
1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]isoquinolin-3-amine has a molecular weight of 431.48 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]isoquinolin-3-amine is sourced from PubChem (CID 166535389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).