1,3-dicyclohexyl-8-[6-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-3-pyridinyl]-7H-purine-2,6-dione

C28H37N7O3 — CID 175516370

About 1,3-dicyclohexyl-8-[6-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-3-pyridinyl]-7H-purine-2,6-dione

1,3-dicyclohexyl-8-[6-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-3-pyridinyl]-7H-purine-2,6-dione (PubChem CID 175516370) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is 1,3-dicyclohexyl-8-[6-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-3-pyridinyl]-7H-purine-2,6-dione.

Molecular Properties

• Compound Name: 1,3-dicyclohexyl-8-[6-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-3-pyridinyl]-7H-purine-2,6-dione
• PubChem CID: 175516370
• Molecular Formula: C28H37N7O3
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.30
• IUPAC Name: 1,3-dicyclohexyl-8-[6-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-3-pyridinyl]-7H-purine-2,6-dione
• SMILES: CN1CC(CNc2ccc(-c3nc4c([nH]3)c(=O)n(C3CCCCC3)c(=O)n4C3CCCCC3)cn2)CC1=O
• InChI: InChI=1S/C28H37N7O3/c1-33-17-18(14-23(33)36)15-29-22-13-12-19(16-30-22)25-31-24-26(32-25)34(20-8-4-2-5-9-20)28(38)35(27(24)37)21-10-6-3-7-11-21/h12-13,16,18,20-21H,2-11,14-15,17H2,1H3,(H,29,30)(H,31,32)
• InChIKey: MQBZALBVZJRYNO-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 117.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-8-[6-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-3-pyridinyl]-7H-purine-2,6-dione?

The IUPAC name of 1,3-dicyclohexyl-8-[6-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-3-pyridinyl]-7H-purine-2,6-dione (CID 175516370) is 1,3-dicyclohexyl-8-[6-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-3-pyridinyl]-7H-purine-2,6-dione.

What is the SMILES notation for 1,3-dicyclohexyl-8-[6-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-3-pyridinyl]-7H-purine-2,6-dione?

The canonical SMILES for 1,3-dicyclohexyl-8-[6-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-3-pyridinyl]-7H-purine-2,6-dione is CN1CC(CNc2ccc(-c3nc4c([nH]3)c(=O)n(C3CCCCC3)c(=O)n4C3CCCCC3)cn2)CC1=O.

What is the InChIKey of 1,3-dicyclohexyl-8-[6-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-3-pyridinyl]-7H-purine-2,6-dione?

The InChIKey is MQBZALBVZJRYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-33-17-18(14-23(33)36)15-29-22-13-12-19(16-30-22)25-31-24-26(32-25)34(20-8-4-2-5-9-20)28(38)35(27(24)37)21-10-6-3-7-11-21/h12-13,16,18,20-21H,2-11,14-15,17H2,1H3,(H,29,30)(H,31,32).

What are the key properties of 1,3-dicyclohexyl-8-[6-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-3-pyridinyl]-7H-purine-2,6-dione?

1,3-dicyclohexyl-8-[6-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-3-pyridinyl]-7H-purine-2,6-dione has a molecular weight of 519.65 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dicyclohexyl-8-[6-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-3-pyridinyl]-7H-purine-2,6-dione is sourced from PubChem (CID 175516370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).