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

C26H30FN5O5 — CID 67033282

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

4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67033282) has the molecular formula C26H30FN5O5 and a molecular weight of 511.55 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67033282
• Molecular Formula: C26H30FN5O5
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.22
• IUPAC Name: 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: COc1cc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@@H]4CCN(C(=O)[C@H](C)O)C4)c(C)[nH]c23)cc1F
• InChI: InChI=1S/C26H30FN5O5/c1-13-21(25(34)31-16-6-7-32(10-16)26(35)14(2)33)23-24(30-13)22(28-12-29-23)17-8-18(27)20(36-3)9-19(17)37-11-15-4-5-15/h8-9,12,14-16,30,33H,4-7,10-11H2,1-3H3,(H,31,34)/t14-,16+/m0/s1
• InChIKey: RRRLJYOXIGNCTO-GOEBONIOSA-N
• XLogP: 2.58
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67033282) is 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

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

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

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

The InChIKey is RRRLJYOXIGNCTO-GOEBONIOSA-N. The full InChI is InChI=1S/C26H30FN5O5/c1-13-21(25(34)31-16-6-7-32(10-16)26(35)14(2)33)23-24(30-13)22(28-12-29-23)17-8-18(27)20(36-3)9-19(17)37-11-15-4-5-15/h8-9,12,14-16,30,33H,4-7,10-11H2,1-3H3,(H,31,34)/t14-,16+/m0/s1.

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

4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67033282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).