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

C28H32FN5O4 — CID 67957956

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

4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[5-[(2S)-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67957956) has the molecular formula C28H32FN5O4 and a molecular weight of 521.59 g/mol. Its IUPAC name is 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[5-[(2S)-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[5-[(2S)-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67957956
• Molecular Formula: C28H32FN5O4
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.24
• IUPAC Name: 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[5-[(2S)-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: Cc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)NC4CN(C(=O)[C@H](C)O)CC45CC5)c(C)[nH]c23)c1F
• InChI: InChI=1S/C28H32FN5O4/c1-14-4-7-18(38-11-17-5-6-17)21(22(14)29)24-25-23(30-13-31-24)20(15(2)32-25)26(36)33-19-10-34(27(37)16(3)35)12-28(19)8-9-28/h4,7,13,16-17,19,32,35H,5-6,8-12H2,1-3H3,(H,33,36)/t16-,19?/m0/s1
• InChIKey: KHCCUAREHAOICF-UCFFOFKASA-N
• XLogP: 3.27
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[5-[(2S)-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67957956) is 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[5-[(2S)-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[5-[(2S)-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)NC4CN(C(=O)[C@H](C)O)CC45CC5)c(C)[nH]c23)c1F.

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

The InChIKey is KHCCUAREHAOICF-UCFFOFKASA-N. The full InChI is InChI=1S/C28H32FN5O4/c1-14-4-7-18(38-11-17-5-6-17)21(22(14)29)24-25-23(30-13-31-24)20(15(2)32-25)26(36)33-19-10-34(27(37)16(3)35)12-28(19)8-9-28/h4,7,13,16-17,19,32,35H,5-6,8-12H2,1-3H3,(H,33,36)/t16-,19?/m0/s1.

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

4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[5-[(2S)-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 521.59 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[5-[(2S)-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67957956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).