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

C25H30N4O3 — CID 67955731

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

4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1R,2S)-2-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67955731) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1R,2S)-2-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1R,2S)-2-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67955731
• Molecular Formula: C25H30N4O3
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.23
• IUPAC Name: 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1R,2S)-2-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: Cc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@@H]4CCCC[C@@H]4O)c(C)[nH]c23)c1
• InChI: InChI=1S/C25H30N4O3/c1-14-7-10-20(32-12-16-8-9-16)17(11-14)22-24-23(27-13-26-22)21(15(2)28-24)25(31)29-18-5-3-4-6-19(18)30/h7,10-11,13,16,18-19,28,30H,3-6,8-9,12H2,1-2H3,(H,29,31)/t18-,19+/m1/s1
• InChIKey: JZHYYDZBANPKHO-MOPGFXCFSA-N
• XLogP: 4.06
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1R,2S)-2-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67955731) is 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1R,2S)-2-hydroxycyclohexyl]-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-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

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

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

The InChIKey is JZHYYDZBANPKHO-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-14-7-10-20(32-12-16-8-9-16)17(11-14)22-24-23(27-13-26-22)21(15(2)28-24)25(31)29-18-5-3-4-6-19(18)30/h7,10-11,13,16,18-19,28,30H,3-6,8-9,12H2,1-2H3,(H,29,31)/t18-,19+/m1/s1.

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

4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1R,2S)-2-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1R,2S)-2-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67955731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).