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

C26H29F2N5O4 — CID 67956223

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

4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956223) has the molecular formula C26H29F2N5O4 and a molecular weight of 513.55 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67956223
• Molecular Formula: C26H29F2N5O4
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.22
• IUPAC Name: 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: COCC(=O)N1CC[C@@H](NC(=O)c2c(C)[nH]c3c(-c4cc(F)ccc4OCC4CC4)ncnc23)[C@H](F)C1
• InChI: InChI=1S/C26H29F2N5O4/c1-14-22(26(35)32-19-7-8-33(10-18(19)28)21(34)12-36-2)24-25(31-14)23(29-13-30-24)17-9-16(27)5-6-20(17)37-11-15-3-4-15/h5-6,9,13,15,18-19,31H,3-4,7-8,10-12H2,1-2H3,(H,32,35)/t18-,19-/m1/s1
• InChIKey: MNPJFIPXPOFIFB-RTBURBONSA-N
• XLogP: 3.18
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956223) is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4R)-3-fluoro-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)-5-fluorophenyl]-N-[(3R,4R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COCC(=O)N1CC[C@@H](NC(=O)c2c(C)[nH]c3c(-c4cc(F)ccc4OCC4CC4)ncnc23)[C@H](F)C1.

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

The InChIKey is MNPJFIPXPOFIFB-RTBURBONSA-N. The full InChI is InChI=1S/C26H29F2N5O4/c1-14-22(26(35)32-19-7-8-33(10-18(19)28)21(34)12-36-2)24-25(31-14)23(29-13-30-24)17-9-16(27)5-6-20(17)37-11-15-3-4-15/h5-6,9,13,15,18-19,31H,3-4,7-8,10-12H2,1-2H3,(H,32,35)/t18-,19-/m1/s1.

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

4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).