4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3R)-4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C25H27F2N5O4 — CID 67956883

About 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3R)-4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3R)-4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956883) has the molecular formula C25H27F2N5O4 and a molecular weight of 499.52 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3R)-4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3R)-4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67956883
• Molecular Formula: C25H27F2N5O4
• Molecular Weight: 499.52 g/mol
• Exact Mass: 499.20
• IUPAC Name: 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3R)-4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: Cc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@@H]4CN(C(=O)CO)CC4(F)F)c(C)[nH]c23)c1
• InChI: InChI=1S/C25H27F2N5O4/c1-13-3-6-17(36-10-15-4-5-15)16(7-13)21-23-22(29-12-28-21)20(14(2)30-23)24(35)31-18-8-32(19(34)9-33)11-25(18,26)27/h3,6-7,12,15,18,30,33H,4-5,8-11H2,1-2H3,(H,31,35)/t18-/m1/s1
• InChIKey: NJJDLGLPLKSWOA-GOSISDBHSA-N
• XLogP: 2.60
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3R)-4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3R)-4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956883) is 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3R)-4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3R)-4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3R)-4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@@H]4CN(C(=O)CO)CC4(F)F)c(C)[nH]c23)c1.

What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3R)-4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is NJJDLGLPLKSWOA-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27F2N5O4/c1-13-3-6-17(36-10-15-4-5-15)16(7-13)21-23-22(29-12-28-21)20(14(2)30-23)24(35)31-18-8-32(19(34)9-33)11-25(18,26)27/h3,6-7,12,15,18,30,33H,4-5,8-11H2,1-2H3,(H,31,35)/t18-/m1/s1.

What are the key properties of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3R)-4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3R)-4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 499.52 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3R)-4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).