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]cyclobutan-1-one;2-[(3R)-1-[1-(2,2-dimethoxycyclobutyl)pyrazol-4-yl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C55H62F2N16O7 — CID 161031141

About 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]cyclobutan-1-one;2-[(3R)-1-[1-(2,2-dimethoxycyclobutyl)pyrazol-4-yl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

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]cyclobutan-1-one;2-[(3R)-1-[1-(2,2-dimethoxycyclobutyl)pyrazol-4-yl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 161031141) has the molecular formula C55H62F2N16O7 and a molecular weight of 1097.20 g/mol. Its IUPAC name is 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]cyclobutan-1-one;2-[(3R)-1-[1-(2,2-dimethoxycyclobutyl)pyrazol-4-yl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

• Compound Name: 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]cyclobutan-1-one;2-[(3R)-1-[1-(2,2-dimethoxycyclobutyl)pyrazol-4-yl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
• PubChem CID: 161031141
• Molecular Formula: C55H62F2N16O7
• Molecular Weight: 1097.20 g/mol
• Exact Mass: 1096.50
• IUPAC Name: 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]cyclobutan-1-one;2-[(3R)-1-[1-(2,2-dimethoxycyclobutyl)pyrazol-4-yl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
• SMILES: COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnn(C6CCC6=O)c5)C4)nc3c2cc1F.COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc([C@@H]4CCCN(c5cnn(C6CCC6(OC)OC)c5)C4)nn23)c(OC)c1
• InChI: InChI=1S/C33H39FN8O5.C22H23FN8O2/c1-43-23-9-8-20(27(13-23)44-2)16-35-32-37-26-15-28(45-3)25(34)14-24(26)31-38-30(39-42(31)32)21-7-6-12-40(18-21)22-17-36-41(19-22)29-10-11-33(29,46-4)47-5;1-33-19-8-16-14(7-15(19)23)21-27-20(28-31(21)22(24)26-16)12-3-2-6-29(10-12)13-9-25-30(11-13)17-4-5-18(17)32/h8-9,13-15,17,19,21,29H,6-7,10-12,16,18H2,1-5H3,(H,35,37);7-9,11-12,17H,2-6,10H2,1H3,(H2,24,26)/t21-,29?;12-,17?/m11/s1
• InChIKey: TZQBBGMBGHVWJL-QHYONPHISA-N
• XLogP: 7.45
• TPSA: 238.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.20
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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]cyclobutan-1-one;2-[(3R)-1-[1-(2,2-dimethoxycyclobutyl)pyrazol-4-yl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

The IUPAC name of 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]cyclobutan-1-one;2-[(3R)-1-[1-(2,2-dimethoxycyclobutyl)pyrazol-4-yl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 161031141) is 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]cyclobutan-1-one;2-[(3R)-1-[1-(2,2-dimethoxycyclobutyl)pyrazol-4-yl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

What is the SMILES notation for 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]cyclobutan-1-one;2-[(3R)-1-[1-(2,2-dimethoxycyclobutyl)pyrazol-4-yl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

The canonical SMILES for 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]cyclobutan-1-one;2-[(3R)-1-[1-(2,2-dimethoxycyclobutyl)pyrazol-4-yl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnn(C6CCC6=O)c5)C4)nc3c2cc1F.COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc([C@@H]4CCCN(c5cnn(C6CCC6(OC)OC)c5)C4)nn23)c(OC)c1.

What is the InChIKey of 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]cyclobutan-1-one;2-[(3R)-1-[1-(2,2-dimethoxycyclobutyl)pyrazol-4-yl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

The InChIKey is TZQBBGMBGHVWJL-QHYONPHISA-N. The full InChI is InChI=1S/C33H39FN8O5.C22H23FN8O2/c1-43-23-9-8-20(27(13-23)44-2)16-35-32-37-26-15-28(45-3)25(34)14-24(26)31-38-30(39-42(31)32)21-7-6-12-40(18-21)22-17-36-41(19-22)29-10-11-33(29,46-4)47-5;1-33-19-8-16-14(7-15(19)23)21-27-20(28-31(21)22(24)26-16)12-3-2-6-29(10-12)13-9-25-30(11-13)17-4-5-18(17)32/h8-9,13-15,17,19,21,29H,6-7,10-12,16,18H2,1-5H3,(H,35,37);7-9,11-12,17H,2-6,10H2,1H3,(H2,24,26)/t21-,29?;12-,17?/m11/s1.

What are the key properties of 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]cyclobutan-1-one;2-[(3R)-1-[1-(2,2-dimethoxycyclobutyl)pyrazol-4-yl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

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]cyclobutan-1-one;2-[(3R)-1-[1-(2,2-dimethoxycyclobutyl)pyrazol-4-yl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 1097.20 g/mol, XLogP of 7.45, 15 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 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]cyclobutan-1-one;2-[(3R)-1-[1-(2,2-dimethoxycyclobutyl)pyrazol-4-yl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 161031141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).