4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(7S)-5-(2-hydroxyacetyl)-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C27H31N5O4 — CID 67956448

About 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(7S)-5-(2-hydroxyacetyl)-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(7S)-5-(2-hydroxyacetyl)-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956448) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(7S)-5-(2-hydroxyacetyl)-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(7S)-5-(2-hydroxyacetyl)-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67956448
• Molecular Formula: C27H31N5O4
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.24
• IUPAC Name: 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(7S)-5-(2-hydroxyacetyl)-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: Cc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@@H]4CN(C(=O)CO)CC45CC5)c(C)[nH]c23)c1
• InChI: InChI=1S/C27H31N5O4/c1-15-3-6-19(36-12-17-4-5-17)18(9-15)23-25-24(29-14-28-23)22(16(2)30-25)26(35)31-20-10-32(21(34)11-33)13-27(20)7-8-27/h3,6,9,14,17,20,30,33H,4-5,7-8,10-13H2,1-2H3,(H,31,35)/t20-/m1/s1
• InChIKey: SYXCYASUHTZWPC-HXUWFJFHSA-N
• XLogP: 2.74
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(7S)-5-(2-hydroxyacetyl)-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(7S)-5-(2-hydroxyacetyl)-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956448) is 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(7S)-5-(2-hydroxyacetyl)-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(7S)-5-(2-hydroxyacetyl)-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(7S)-5-(2-hydroxyacetyl)-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@@H]4CN(C(=O)CO)CC45CC5)c(C)[nH]c23)c1.

What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(7S)-5-(2-hydroxyacetyl)-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is SYXCYASUHTZWPC-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-15-3-6-19(36-12-17-4-5-17)18(9-15)23-25-24(29-14-28-23)22(16(2)30-25)26(35)31-20-10-32(21(34)11-33)13-27(20)7-8-27/h3,6,9,14,17,20,30,33H,4-5,7-8,10-13H2,1-2H3,(H,31,35)/t20-/m1/s1.

What are the key properties of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(7S)-5-(2-hydroxyacetyl)-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(7S)-5-(2-hydroxyacetyl)-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(7S)-5-(2-hydroxyacetyl)-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).