4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1R,2S)-2-fluorocyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C25H29FN4O2 — CID 67955382

About 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1R,2S)-2-fluorocyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1R,2S)-2-fluorocyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67955382) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1R,2S)-2-fluorocyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1R,2S)-2-fluorocyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67955382
• Molecular Formula: C25H29FN4O2
• Molecular Weight: 436.53 g/mol
• Exact Mass: 436.23
• IUPAC Name: 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1R,2S)-2-fluorocyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: Cc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@@H]4CCCC[C@@H]4F)c(C)[nH]c23)c1
• InChI: InChI=1S/C25H29FN4O2/c1-14-7-10-20(32-12-16-8-9-16)17(11-14)22-24-23(28-13-27-22)21(15(2)29-24)25(31)30-19-6-4-3-5-18(19)26/h7,10-11,13,16,18-19,29H,3-6,8-9,12H2,1-2H3,(H,30,31)/t18-,19+/m0/s1
• InChIKey: UMUPAYHMJUYPAG-RBUKOAKNSA-N
• XLogP: 5.04
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.53
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1R,2S)-2-fluorocyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67955382) is 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1R,2S)-2-fluorocyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1R,2S)-2-fluorocyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@@H]4CCCC[C@@H]4F)c(C)[nH]c23)c1.

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

The InChIKey is UMUPAYHMJUYPAG-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-14-7-10-20(32-12-16-8-9-16)17(11-14)22-24-23(28-13-27-22)21(15(2)29-24)25(31)30-19-6-4-3-5-18(19)26/h7,10-11,13,16,18-19,29H,3-6,8-9,12H2,1-2H3,(H,30,31)/t18-,19+/m0/s1.

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

4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1R,2S)-2-fluorocyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1R,2S)-2-fluorocyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67955382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).