4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C26H30FN5O5 — CID 50992058

About 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 50992058) has the molecular formula C26H30FN5O5 and a molecular weight of 511.55 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 50992058
• Molecular Formula: C26H30FN5O5
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.22
• IUPAC Name: 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: COCC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4ccc(F)cc4OCC4CC4)ncnc23)[C@@H](O)C1
• InChI: InChI=1S/C26H30FN5O5/c1-14-22(26(35)31-18-7-8-32(10-19(18)33)21(34)12-36-2)24-25(30-14)23(28-13-29-24)17-6-5-16(27)9-20(17)37-11-15-3-4-15/h5-6,9,13,15,18-19,30,33H,3-4,7-8,10-12H2,1-2H3,(H,31,35)/t18?,19-/m0/s1
• InChIKey: PZAPAEMAQOEORN-GGYWPGCISA-N
• XLogP: 2.20
• 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	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 50992058) is 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COCC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4ccc(F)cc4OCC4CC4)ncnc23)[C@@H](O)C1.

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

The InChIKey is PZAPAEMAQOEORN-GGYWPGCISA-N. The full InChI is InChI=1S/C26H30FN5O5/c1-14-22(26(35)31-18-7-8-32(10-19(18)33)21(34)12-36-2)24-25(30-14)23(28-13-29-24)17-6-5-16(27)9-20(17)37-11-15-3-4-15/h5-6,9,13,15,18-19,30,33H,3-4,7-8,10-12H2,1-2H3,(H,31,35)/t18?,19-/m0/s1.

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

4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 50992058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).