3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxypropyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

C29H30F3N7O3 — CID 175664540

About 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxypropyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxypropyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 175664540) has the molecular formula C29H30F3N7O3 and a molecular weight of 581.60 g/mol. Its IUPAC name is 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxypropyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxypropyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
• PubChem CID: 175664540
• Molecular Formula: C29H30F3N7O3
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.24
• IUPAC Name: 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxypropyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
• SMILES: COC(C)CN(C)Cc1cc2ncn(-c3nc(-c4ccc(F)cc4C(=O)N4CC(F)(F)C4)cc(C4CC4)n3)c(=O)c2[nH]1
• InChI: InChI=1S/C29H30F3N7O3/c1-16(42-3)11-37(2)12-19-9-24-25(34-19)27(41)39(15-33-24)28-35-22(17-4-5-17)10-23(36-28)20-7-6-18(30)8-21(20)26(40)38-13-29(31,32)14-38/h6-10,15-17,34H,4-5,11-14H2,1-3H3
• InChIKey: YBQFWKKVTYVLCO-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 109.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxypropyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?

The IUPAC name of 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxypropyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 175664540) is 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxypropyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxypropyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?

The canonical SMILES for 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxypropyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is COC(C)CN(C)Cc1cc2ncn(-c3nc(-c4ccc(F)cc4C(=O)N4CC(F)(F)C4)cc(C4CC4)n3)c(=O)c2[nH]1.

What is the InChIKey of 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxypropyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?

The InChIKey is YBQFWKKVTYVLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O3/c1-16(42-3)11-37(2)12-19-9-24-25(34-19)27(41)39(15-33-24)28-35-22(17-4-5-17)10-23(36-28)20-7-6-18(30)8-21(20)26(40)38-13-29(31,32)14-38/h6-10,15-17,34H,4-5,11-14H2,1-3H3.

What are the key properties of 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxypropyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?

3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxypropyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 581.60 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxypropyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 175664540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).