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

C26H30FN5O6 — CID 67033990

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

4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67033990) has the molecular formula C26H30FN5O6 and a molecular weight of 527.55 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-(2-methoxyacetyl)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,4R)-4-hydroxy-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67033990
• Molecular Formula: C26H30FN5O6
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.22
• IUPAC Name: 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: COCC(=O)N1C[C@@H](O)[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(F)c(OC)cc4OCC4CC4)ncnc23)C1
• InChI: InChI=1S/C26H30FN5O6/c1-13-22(26(35)31-17-8-32(9-18(17)33)21(34)11-36-2)24-25(30-13)23(28-12-29-24)15-6-16(27)20(37-3)7-19(15)38-10-14-4-5-14/h6-7,12,14,17-18,30,33H,4-5,8-11H2,1-3H3,(H,31,35)/t17-,18-/m1/s1
• InChIKey: IFZRSJBXOSHBQE-QZTJIDSGSA-N
• XLogP: 1.82
• TPSA: 138.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-(2-methoxyacetyl)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,4R)-4-hydroxy-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67033990) is 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-(2-methoxyacetyl)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,4R)-4-hydroxy-1-(2-methoxyacetyl)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,4R)-4-hydroxy-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COCC(=O)N1C[C@@H](O)[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(F)c(OC)cc4OCC4CC4)ncnc23)C1.

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

The InChIKey is IFZRSJBXOSHBQE-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H30FN5O6/c1-13-22(26(35)31-17-8-32(9-18(17)33)21(34)11-36-2)24-25(30-13)23(28-12-29-24)15-6-16(27)20(37-3)7-19(15)38-10-14-4-5-14/h6-7,12,14,17-18,30,33H,4-5,8-11H2,1-3H3,(H,31,35)/t17-,18-/m1/s1.

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

4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 527.55 g/mol, XLogP of 1.82, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67033990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).