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

C23H29FN8O2 — CID 146651123

IUPAC(2S,3S)-3-[4-[(3S,5R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol
SMILESCOc1cc2nc(N)n3nc([C@H]4C[C@@H](C)CN(c5cnn([C@@H](C)[C@H](C)O)c5)C4)nc3c2cc1F
InChIInChI=1S/C23H29FN8O2/c1-12-5-15(10-30(9-12)16-8-26-31(11-16)13(2)14(3)33)21-28-22-17-6-18(24)20(34-4)7-19(17)27-23(25)32(22)29-21/h6-8,11-15,33H,5,9-10H2,1-4H3,(H2,25,27)/t12-,13+,14+,15+/m1/s1
InChIKeyAZFJLRRTFIGJAH-QPSCCSFWSA-N
MW468.54 g/mol
LogP2.78
Rot. Bonds5

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

(2S,3S)-3-[4-[(3S,5R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol (PubChem CID 146651123) has the molecular formula C23H29FN8O2 and a molecular weight of 468.54 g/mol. Its IUPAC name is (2S,3S)-3-[4-[(3S,5R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-[4-[(3S,5R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol
PubChem CID146651123
Molecular FormulaC23H29FN8O2
Molecular Weight468.54 g/mol
Exact Mass468.24
IUPAC Name(2S,3S)-3-[4-[(3S,5R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol
SMILESCOc1cc2nc(N)n3nc([C@H]4C[C@@H](C)CN(c5cnn([C@@H](C)[C@H](C)O)c5)C4)nc3c2cc1F
InChIInChI=1S/C23H29FN8O2/c1-12-5-15(10-30(9-12)16-8-26-31(11-16)13(2)14(3)33)21-28-22-17-6-18(24)20(34-4)7-19(17)27-23(25)32(22)29-21/h6-8,11-15,33H,5,9-10H2,1-4H3,(H2,25,27)/t12-,13+,14+,15+/m1/s1
InChIKeyAZFJLRRTFIGJAH-QPSCCSFWSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[4-[(3S,5R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol?
The IUPAC name of (2S,3S)-3-[4-[(3S,5R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol (CID 146651123) is (2S,3S)-3-[4-[(3S,5R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol.
What is the SMILES notation for (2S,3S)-3-[4-[(3S,5R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol?
The canonical SMILES for (2S,3S)-3-[4-[(3S,5R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol is COc1cc2nc(N)n3nc([C@H]4C[C@@H](C)CN(c5cnn([C@@H](C)[C@H](C)O)c5)C4)nc3c2cc1F.
What is the InChIKey of (2S,3S)-3-[4-[(3S,5R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol?
The InChIKey is AZFJLRRTFIGJAH-QPSCCSFWSA-N. The full InChI is InChI=1S/C23H29FN8O2/c1-12-5-15(10-30(9-12)16-8-26-31(11-16)13(2)14(3)33)21-28-22-17-6-18(24)20(34-4)7-19(17)27-23(25)32(22)29-21/h6-8,11-15,33H,5,9-10H2,1-4H3,(H2,25,27)/t12-,13+,14+,15+/m1/s1.
What are the key properties of (2S,3S)-3-[4-[(3S,5R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol?
(2S,3S)-3-[4-[(3S,5R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol has a molecular weight of 468.54 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[4-[(3S,5R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol is sourced from PubChem (CID 146651123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).