2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-5-[2-(2-methylpyrazol-3-yl)ethynyl]-3-(2,3,4,5,6-pentahydroxyphenyl)quinazolin-4-one

C29H27N9O7 — CID 144926697

About 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-5-[2-(2-methylpyrazol-3-yl)ethynyl]-3-(2,3,4,5,6-pentahydroxyphenyl)quinazolin-4-one

2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-5-[2-(2-methylpyrazol-3-yl)ethynyl]-3-(2,3,4,5,6-pentahydroxyphenyl)quinazolin-4-one (PubChem CID 144926697) has the molecular formula C29H27N9O7 and a molecular weight of 613.59 g/mol. Its IUPAC name is 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-5-[2-(2-methylpyrazol-3-yl)ethynyl]-3-(2,3,4,5,6-pentahydroxyphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-5-[2-(2-methylpyrazol-3-yl)ethynyl]-3-(2,3,4,5,6-pentahydroxyphenyl)quinazolin-4-one
• PubChem CID: 144926697
• Molecular Formula: C29H27N9O7
• Molecular Weight: 613.59 g/mol
• Exact Mass: 613.20
• IUPAC Name: 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-5-[2-(2-methylpyrazol-3-yl)ethynyl]-3-(2,3,4,5,6-pentahydroxyphenyl)quinazolin-4-one
• SMILES: CCc1nc2cccc(C#Cc3ccnn3C)c2c(=O)n1-c1c(O)c(O)c(O)c(O)c1O.NC(=O)c1c(N)nn2c1NCC=C2
• InChI: InChI=1S/C22H18N4O6.C7H9N5O/c1-3-14-24-13-6-4-5-11(7-8-12-9-10-23-25(12)2)15(13)22(32)26(14)16-17(27)19(29)21(31)20(30)18(16)28;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5/h4-6,9-10,27-31H,3H2,1-2H3;1,3,10H,2H2,(H2,8,11)(H2,9,13)
• InChIKey: LMDGCACEQZYOIT-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 252.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.59
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-5-[2-(2-methylpyrazol-3-yl)ethynyl]-3-(2,3,4,5,6-pentahydroxyphenyl)quinazolin-4-one?

The IUPAC name of 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-5-[2-(2-methylpyrazol-3-yl)ethynyl]-3-(2,3,4,5,6-pentahydroxyphenyl)quinazolin-4-one (CID 144926697) is 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-5-[2-(2-methylpyrazol-3-yl)ethynyl]-3-(2,3,4,5,6-pentahydroxyphenyl)quinazolin-4-one.

What is the SMILES notation for 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-5-[2-(2-methylpyrazol-3-yl)ethynyl]-3-(2,3,4,5,6-pentahydroxyphenyl)quinazolin-4-one?

The canonical SMILES for 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-5-[2-(2-methylpyrazol-3-yl)ethynyl]-3-(2,3,4,5,6-pentahydroxyphenyl)quinazolin-4-one is CCc1nc2cccc(C#Cc3ccnn3C)c2c(=O)n1-c1c(O)c(O)c(O)c(O)c1O.NC(=O)c1c(N)nn2c1NCC=C2.

What is the InChIKey of 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-5-[2-(2-methylpyrazol-3-yl)ethynyl]-3-(2,3,4,5,6-pentahydroxyphenyl)quinazolin-4-one?

The InChIKey is LMDGCACEQZYOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O6.C7H9N5O/c1-3-14-24-13-6-4-5-11(7-8-12-9-10-23-25(12)2)15(13)22(32)26(14)16-17(27)19(29)21(31)20(30)18(16)28;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5/h4-6,9-10,27-31H,3H2,1-2H3;1,3,10H,2H2,(H2,8,11)(H2,9,13).

What are the key properties of 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-5-[2-(2-methylpyrazol-3-yl)ethynyl]-3-(2,3,4,5,6-pentahydroxyphenyl)quinazolin-4-one?

2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-5-[2-(2-methylpyrazol-3-yl)ethynyl]-3-(2,3,4,5,6-pentahydroxyphenyl)quinazolin-4-one has a molecular weight of 613.59 g/mol, XLogP of 1.07, 3 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-5-[2-(2-methylpyrazol-3-yl)ethynyl]-3-(2,3,4,5,6-pentahydroxyphenyl)quinazolin-4-one is sourced from PubChem (CID 144926697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).