2-(methylamino)-N-[2-[2-(2-methyl-4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide

C28H36N6O3 — CID 75162447

About 2-(methylamino)-N-[2-[2-(2-methyl-4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide

2-(methylamino)-N-[2-[2-(2-methyl-4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide (PubChem CID 75162447) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-(methylamino)-N-[2-[2-(2-methyl-4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide.

Molecular Properties

• Compound Name: 2-(methylamino)-N-[2-[2-(2-methyl-4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide
• PubChem CID: 75162447
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: 2-(methylamino)-N-[2-[2-(2-methyl-4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CCCC1c1cc2nc(C)nc(-c3ccccc3)c2[nH]1)C1CCOCC1
• InChI: InChI=1S/C28H36N6O3/c1-17(29-3)27(35)33-25(20-11-14-37-15-12-20)28(36)34-13-7-10-23(34)21-16-22-26(32-21)24(31-18(2)30-22)19-8-5-4-6-9-19/h4-6,8-9,16-17,20,23,25,29,32H,7,10-15H2,1-3H3,(H,33,35)
• InChIKey: WGKXDYSPPZULLI-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[2-[2-(2-methyl-4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide?

The IUPAC name of 2-(methylamino)-N-[2-[2-(2-methyl-4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide (CID 75162447) is 2-(methylamino)-N-[2-[2-(2-methyl-4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide.

What is the SMILES notation for 2-(methylamino)-N-[2-[2-(2-methyl-4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide?

The canonical SMILES for 2-(methylamino)-N-[2-[2-(2-methyl-4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide is CNC(C)C(=O)NC(C(=O)N1CCCC1c1cc2nc(C)nc(-c3ccccc3)c2[nH]1)C1CCOCC1.

What is the InChIKey of 2-(methylamino)-N-[2-[2-(2-methyl-4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide?

The InChIKey is WGKXDYSPPZULLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-17(29-3)27(35)33-25(20-11-14-37-15-12-20)28(36)34-13-7-10-23(34)21-16-22-26(32-21)24(31-18(2)30-22)19-8-5-4-6-9-19/h4-6,8-9,16-17,20,23,25,29,32H,7,10-15H2,1-3H3,(H,33,35).

What are the key properties of 2-(methylamino)-N-[2-[2-(2-methyl-4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide?

2-(methylamino)-N-[2-[2-(2-methyl-4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide has a molecular weight of 504.64 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)-N-[2-[2-(2-methyl-4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide is sourced from PubChem (CID 75162447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).