N-[(3R)-1-acetylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C25H28FN5O4 — CID 67033277

About N-[(3R)-1-acetylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

N-[(3R)-1-acetylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67033277) has the molecular formula C25H28FN5O4 and a molecular weight of 481.53 g/mol. Its IUPAC name is N-[(3R)-1-acetylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-acetylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67033277
• Molecular Formula: C25H28FN5O4
• Molecular Weight: 481.53 g/mol
• Exact Mass: 481.21
• IUPAC Name: N-[(3R)-1-acetylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: COc1cc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@@H]4CCN(C(C)=O)C4)c(C)[nH]c23)cc1F
• InChI: InChI=1S/C25H28FN5O4/c1-13-21(25(33)30-16-6-7-31(10-16)14(2)32)23-24(29-13)22(27-12-28-23)17-8-18(26)20(34-3)9-19(17)35-11-15-4-5-15/h8-9,12,15-16,29H,4-7,10-11H2,1-3H3,(H,30,33)/t16-/m1/s1
• InChIKey: TZKWAUQPRKRLMN-MRXNPFEDSA-N
• XLogP: 3.22
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.53
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3R)-1-acetylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67033277) is N-[(3R)-1-acetylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for N-[(3R)-1-acetylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COc1cc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@@H]4CCN(C(C)=O)C4)c(C)[nH]c23)cc1F.

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

The InChIKey is TZKWAUQPRKRLMN-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H28FN5O4/c1-13-21(25(33)30-16-6-7-31(10-16)14(2)32)23-24(29-13)22(27-12-28-23)17-8-18(26)20(34-3)9-19(17)35-11-15-4-5-15/h8-9,12,15-16,29H,4-7,10-11H2,1-3H3,(H,30,33)/t16-/m1/s1.

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

N-[(3R)-1-acetylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 481.53 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-acetylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67033277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).