N-[[3-[[[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]thiophene-2-carboxamide

C29H29N7O3S — CID 156866394

About N-[[3-[[[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]thiophene-2-carboxamide

N-[[3-[[[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]thiophene-2-carboxamide (PubChem CID 156866394) has the molecular formula C29H29N7O3S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[[3-[[[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[[[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]thiophene-2-carboxamide
• PubChem CID: 156866394
• Molecular Formula: C29H29N7O3S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.21
• IUPAC Name: N-[[3-[[[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]thiophene-2-carboxamide
• SMILES: CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(NCc4cccc(CNC(=O)c5cccs5)c4)nc3)nc21
• InChI: InChI=1S/C29H29N7O3S/c1-2-12-35-26-24(28(38)36(29(35)39)21-9-10-21)33-25(34-26)20-8-11-23(31-17-20)30-15-18-5-3-6-19(14-18)16-32-27(37)22-7-4-13-40-22/h3-8,11,13-14,17,21H,2,9-10,12,15-16H2,1H3,(H,30,31)(H,32,37)(H,33,34)
• InChIKey: FQAMVMALWPPGSW-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 126.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]thiophene-2-carboxamide?

The IUPAC name of N-[[3-[[[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]thiophene-2-carboxamide (CID 156866394) is N-[[3-[[[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[[3-[[[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[[3-[[[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]thiophene-2-carboxamide is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(NCc4cccc(CNC(=O)c5cccs5)c4)nc3)nc21.

What is the InChIKey of N-[[3-[[[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]thiophene-2-carboxamide?

The InChIKey is FQAMVMALWPPGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3S/c1-2-12-35-26-24(28(38)36(29(35)39)21-9-10-21)33-25(34-26)20-8-11-23(31-17-20)30-15-18-5-3-6-19(14-18)16-32-27(37)22-7-4-13-40-22/h3-8,11,13-14,17,21H,2,9-10,12,15-16H2,1H3,(H,30,31)(H,32,37)(H,33,34).

What are the key properties of N-[[3-[[[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]thiophene-2-carboxamide?

N-[[3-[[[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 555.66 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 156866394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).