2-[4-[(3S,5R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-1-ol

C23H29FN8O2 — CID 146651207

IUPAC2-[4-[(3S,5R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-1-ol
SMILESCOc1cc(F)cc2c1nc(N)n1nc([C@H]3C[C@@H](C)CN(c4cnn(C(C)(C)CO)c4)C3)nc21
InChIInChI=1S/C23H29FN8O2/c1-13-5-14(10-30(9-13)16-8-26-31(11-16)23(2,3)12-33)20-28-21-17-6-15(24)7-18(34-4)19(17)27-22(25)32(21)29-20/h6-8,11,13-14,33H,5,9-10,12H2,1-4H3,(H2,25,27)/t13-,14+/m1/s1
InChIKeyADJOYEMKHFQISN-KGLIPLIRSA-N
MW468.54 g/mol
LogP2.56
Rot. Bonds5

About 2-[4-[(3S,5R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-1-ol

2-[4-[(3S,5R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-1-ol (PubChem CID 146651207) has the molecular formula C23H29FN8O2 and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-[4-[(3S,5R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[4-[(3S,5R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-1-ol
PubChem CID146651207
Molecular FormulaC23H29FN8O2
Molecular Weight468.54 g/mol
Exact Mass468.24
IUPAC Name2-[4-[(3S,5R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-1-ol
SMILESCOc1cc(F)cc2c1nc(N)n1nc([C@H]3C[C@@H](C)CN(c4cnn(C(C)(C)CO)c4)C3)nc21
InChIInChI=1S/C23H29FN8O2/c1-13-5-14(10-30(9-13)16-8-26-31(11-16)23(2,3)12-33)20-28-21-17-6-15(24)7-18(34-4)19(17)27-22(25)32(21)29-20/h6-8,11,13-14,33H,5,9-10,12H2,1-4H3,(H2,25,27)/t13-,14+/m1/s1
InChIKeyADJOYEMKHFQISN-KGLIPLIRSA-N
XLogP2.56
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[(3S,5R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,5R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-1-ol?
The IUPAC name of 2-[4-[(3S,5R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-1-ol (CID 146651207) is 2-[4-[(3S,5R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[4-[(3S,5R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[4-[(3S,5R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-1-ol is COc1cc(F)cc2c1nc(N)n1nc([C@H]3C[C@@H](C)CN(c4cnn(C(C)(C)CO)c4)C3)nc21.
What is the InChIKey of 2-[4-[(3S,5R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-1-ol?
The InChIKey is ADJOYEMKHFQISN-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H29FN8O2/c1-13-5-14(10-30(9-13)16-8-26-31(11-16)23(2,3)12-33)20-28-21-17-6-15(24)7-18(34-4)19(17)27-22(25)32(21)29-20/h6-8,11,13-14,33H,5,9-10,12H2,1-4H3,(H2,25,27)/t13-,14+/m1/s1.
What are the key properties of 2-[4-[(3S,5R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-1-ol?
2-[4-[(3S,5R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-1-ol has a molecular weight of 468.54 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,5R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 146651207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).