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

C24H31FN8O2 — CID 164607488

IUPAC3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol
SMILESCOc1cc2nc(N)n3nc([C@@H]4CC[C@H](C)N(c5cnn(C(C)C(C)(C)O)c5)C4)nc3c2cc1F
InChIInChI=1S/C24H31FN8O2/c1-13-6-7-15(11-31(13)16-10-27-32(12-16)14(2)24(3,4)34)21-29-22-17-8-18(25)20(35-5)9-19(17)28-23(26)33(22)30-21/h8-10,12-15,34H,6-7,11H2,1-5H3,(H2,26,28)/t13-,14?,15+/m0/s1
InChIKeyLAJOXUBVKAPDGD-ZHDDOTHNSA-N
MW482.56 g/mol
LogP3.31
Rot. Bonds5

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

3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 164607488) has the molecular formula C24H31FN8O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is 3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol
PubChem CID164607488
Molecular FormulaC24H31FN8O2
Molecular Weight482.56 g/mol
Exact Mass482.26
IUPAC Name3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol
SMILESCOc1cc2nc(N)n3nc([C@@H]4CC[C@H](C)N(c5cnn(C(C)C(C)(C)O)c5)C4)nc3c2cc1F
InChIInChI=1S/C24H31FN8O2/c1-13-6-7-15(11-31(13)16-10-27-32(12-16)14(2)24(3,4)34)21-29-22-17-8-18(25)20(35-5)9-19(17)28-23(26)33(22)30-21/h8-10,12-15,34H,6-7,11H2,1-5H3,(H2,26,28)/t13-,14?,15+/m0/s1
InChIKeyLAJOXUBVKAPDGD-ZHDDOTHNSA-N
XLogP3.31
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol?
The IUPAC name of 3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol (CID 164607488) is 3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol?
The canonical SMILES for 3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol is COc1cc2nc(N)n3nc([C@@H]4CC[C@H](C)N(c5cnn(C(C)C(C)(C)O)c5)C4)nc3c2cc1F.
What is the InChIKey of 3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol?
The InChIKey is LAJOXUBVKAPDGD-ZHDDOTHNSA-N. The full InChI is InChI=1S/C24H31FN8O2/c1-13-6-7-15(11-31(13)16-10-27-32(12-16)14(2)24(3,4)34)21-29-22-17-8-18(25)20(35-5)9-19(17)28-23(26)33(22)30-21/h8-10,12-15,34H,6-7,11H2,1-5H3,(H2,26,28)/t13-,14?,15+/m0/s1.
What are the key properties of 3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol?
3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 482.56 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 164607488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).