ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate;4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid

C54H48N16O6 — CID 159708682

About ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate;4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid

ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate;4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid (PubChem CID 159708682) has the molecular formula C54H48N16O6 and a molecular weight of 1017.08 g/mol. Its IUPAC name is ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate;4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate;4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid
• PubChem CID: 159708682
• Molecular Formula: C54H48N16O6
• Molecular Weight: 1017.08 g/mol
• Exact Mass: 1016.39
• IUPAC Name: ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate;4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid
• SMILES: CCOC(=O)c1cc2n(Cc3nc(N(C)Cc4cnn(C)c4)c4ccccc4n3)c(=O)c3ccccc3n2n1.CN(Cc1cnn(C)c1)c1nc(Cn2c(=O)c3ccccc3n3nc(C(=O)O)cc23)nc2ccccc12
• InChI: InChI=1S/C28H26N8O3.C26H22N8O3/c1-4-39-28(38)22-13-25-35(27(37)20-10-6-8-12-23(20)36(25)32-22)17-24-30-21-11-7-5-9-19(21)26(31-24)33(2)15-18-14-29-34(3)16-18;1-31(13-16-12-27-32(2)14-16)24-17-7-3-5-9-19(17)28-22(29-24)15-33-23-11-20(26(36)37)30-34(23)21-10-6-4-8-18(21)25(33)35/h5-14,16H,4,15,17H2,1-3H3;3-12,14H,13,15H2,1-2H3,(H,36,37)
• InChIKey: MYOAODVTYFWQAV-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 235.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.08
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate;4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid?

The IUPAC name of ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate;4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid (CID 159708682) is ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate;4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid.

What is the SMILES notation for ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate;4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid?

The canonical SMILES for ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate;4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid is CCOC(=O)c1cc2n(Cc3nc(N(C)Cc4cnn(C)c4)c4ccccc4n3)c(=O)c3ccccc3n2n1.CN(Cc1cnn(C)c1)c1nc(Cn2c(=O)c3ccccc3n3nc(C(=O)O)cc23)nc2ccccc12.

What is the InChIKey of ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate;4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid?

The InChIKey is MYOAODVTYFWQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O3.C26H22N8O3/c1-4-39-28(38)22-13-25-35(27(37)20-10-6-8-12-23(20)36(25)32-22)17-24-30-21-11-7-5-9-19(21)26(31-24)33(2)15-18-14-29-34(3)16-18;1-31(13-16-12-27-32(2)14-16)24-17-7-3-5-9-19(17)28-22(29-24)15-33-23-11-20(26(36)37)30-34(23)21-10-6-4-8-18(21)25(33)35/h5-14,16H,4,15,17H2,1-3H3;3-12,14H,13,15H2,1-2H3,(H,36,37).

What are the key properties of ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate;4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid?

ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate;4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid has a molecular weight of 1017.08 g/mol, XLogP of 5.90, 13 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate;4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid is sourced from PubChem (CID 159708682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).