(1S)-2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol

C23H27FN8O2 — CID 164607501

IUPAC(1S)-2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCOc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnn(C6CC[C@]6(C)O)c5)C4)nc3c2cc1F
InChIInChI=1S/C23H27FN8O2/c1-23(33)6-5-19(23)31-12-14(10-26-31)30-7-3-4-13(11-30)20-28-21-15-8-16(24)18(34-2)9-17(15)27-22(25)32(21)29-20/h8-10,12-13,19,33H,3-7,11H2,1-2H3,(H2,25,27)/t13-,19?,23+/m1/s1
InChIKeyHQHWQFQFQAXXCF-SFSYWXTKSA-N
MW466.52 g/mol
LogP2.67
Rot. Bonds4

About (1S)-2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol

(1S)-2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 164607501) has the molecular formula C23H27FN8O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is (1S)-2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name(1S)-2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol
PubChem CID164607501
Molecular FormulaC23H27FN8O2
Molecular Weight466.52 g/mol
Exact Mass466.22
IUPAC Name(1S)-2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCOc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnn(C6CC[C@]6(C)O)c5)C4)nc3c2cc1F
InChIInChI=1S/C23H27FN8O2/c1-23(33)6-5-19(23)31-12-14(10-26-31)30-7-3-4-13(11-30)20-28-21-15-8-16(24)18(34-2)9-17(15)27-22(25)32(21)29-20/h8-10,12-13,19,33H,3-7,11H2,1-2H3,(H2,25,27)/t13-,19?,23+/m1/s1
InChIKeyHQHWQFQFQAXXCF-SFSYWXTKSA-N
XLogP2.67
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1S)-2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol?
The IUPAC name of (1S)-2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol (CID 164607501) is (1S)-2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol.
What is the SMILES notation for (1S)-2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol?
The canonical SMILES for (1S)-2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol is COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnn(C6CC[C@]6(C)O)c5)C4)nc3c2cc1F.
What is the InChIKey of (1S)-2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol?
The InChIKey is HQHWQFQFQAXXCF-SFSYWXTKSA-N. The full InChI is InChI=1S/C23H27FN8O2/c1-23(33)6-5-19(23)31-12-14(10-26-31)30-7-3-4-13(11-30)20-28-21-15-8-16(24)18(34-2)9-17(15)27-22(25)32(21)29-20/h8-10,12-13,19,33H,3-7,11H2,1-2H3,(H2,25,27)/t13-,19?,23+/m1/s1.
What are the key properties of (1S)-2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol?
(1S)-2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 466.52 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 164607501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).