methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate

C27H29N7O4 — CID 58022948

About methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate

methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 58022948) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate
• PubChem CID: 58022948
• Molecular Formula: C27H29N7O4
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.23
• IUPAC Name: methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate
• SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)c(C(=O)OC)c2c1c(=O)n(Cc1ncc3ccccc3n1)c(=O)n2C
• InChI: InChI=1S/C27H29N7O4/c1-4-5-13-33-23-22(21(26(36)38-3)24(33)32-12-8-10-18(28)15-32)31(2)27(37)34(25(23)35)16-20-29-14-17-9-6-7-11-19(17)30-20/h6-7,9,11,14,18H,8,10,12-13,15-16,28H2,1-3H3/t18-/m1/s1
• InChIKey: VRCQWQCLAZFZPY-GOSISDBHSA-N
• XLogP: 1.23
• TPSA: 130.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate?

The IUPAC name of methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 58022948) is methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate.

What is the SMILES notation for methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate?

The canonical SMILES for methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate is CC#CCn1c(N2CCC[C@@H](N)C2)c(C(=O)OC)c2c1c(=O)n(Cc1ncc3ccccc3n1)c(=O)n2C.

What is the InChIKey of methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate?

The InChIKey is VRCQWQCLAZFZPY-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29N7O4/c1-4-5-13-33-23-22(21(26(36)38-3)24(33)32-12-8-10-18(28)15-32)31(2)27(37)34(25(23)35)16-20-29-14-17-9-6-7-11-19(17)30-20/h6-7,9,11,14,18H,8,10,12-13,15-16,28H2,1-3H3/t18-/m1/s1.

What are the key properties of methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate?

methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 515.57 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 58022948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).