(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide

C23H26N10O3 — CID 126609350

About (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide

(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide (PubChem CID 126609350) has the molecular formula C23H26N10O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
• PubChem CID: 126609350
• Molecular Formula: C23H26N10O3
• Molecular Weight: 490.53 g/mol
• Exact Mass: 490.22
• IUPAC Name: (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
• SMILES: C[C@@H]1CCCN1c1ncc(-c2nccc(NC(=O)[C@@H](C)n3cnc4c3c(=O)n(C)c(=O)n4C)n2)cn1
• InChI: InChI=1S/C23H26N10O3/c1-13-6-5-9-32(13)22-25-10-15(11-26-22)18-24-8-7-16(28-18)29-20(34)14(2)33-12-27-19-17(33)21(35)31(4)23(36)30(19)3/h7-8,10-14H,5-6,9H2,1-4H3,(H,24,28,29,34)/t13-,14-/m1/s1
• InChIKey: FMYBCXLHUVSFNR-ZIAGYGMSSA-N
• XLogP: 0.87
• TPSA: 145.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.53
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide?

The IUPAC name of (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide (CID 126609350) is (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide.

What is the SMILES notation for (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide?

The canonical SMILES for (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide is C[C@@H]1CCCN1c1ncc(-c2nccc(NC(=O)[C@@H](C)n3cnc4c3c(=O)n(C)c(=O)n4C)n2)cn1.

What is the InChIKey of (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide?

The InChIKey is FMYBCXLHUVSFNR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C23H26N10O3/c1-13-6-5-9-32(13)22-25-10-15(11-26-22)18-24-8-7-16(28-18)29-20(34)14(2)33-12-27-19-17(33)21(35)31(4)23(36)30(19)3/h7-8,10-14H,5-6,9H2,1-4H3,(H,24,28,29,34)/t13-,14-/m1/s1.

What are the key properties of (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide?

(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide has a molecular weight of 490.53 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 126609350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).