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

C27H31F2N5O4 — CID 67957288

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

4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67957288) has the molecular formula C27H31F2N5O4 and a molecular weight of 527.57 g/mol. Its IUPAC name is 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67957288
• Molecular Formula: C27H31F2N5O4
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.23
• IUPAC Name: 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: Cc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@H]4CC[C@H](NC(=O)CO)[C@H](F)C4)c(C)[nH]c23)c1F
• InChI: InChI=1S/C27H31F2N5O4/c1-13-3-8-19(38-11-15-4-5-15)22(23(13)29)25-26-24(30-12-31-25)21(14(2)32-26)27(37)33-16-6-7-18(17(28)9-16)34-20(36)10-35/h3,8,12,15-18,32,35H,4-7,9-11H2,1-2H3,(H,33,37)(H,34,36)/t16-,17+,18-/m0/s1
• InChIKey: SBPOAQHYMJTLRW-KSZLIROESA-N
• XLogP: 3.27
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67957288) is 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@H]4CC[C@H](NC(=O)CO)[C@H](F)C4)c(C)[nH]c23)c1F.

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

The InChIKey is SBPOAQHYMJTLRW-KSZLIROESA-N. The full InChI is InChI=1S/C27H31F2N5O4/c1-13-3-8-19(38-11-15-4-5-15)22(23(13)29)25-26-24(30-12-31-25)21(14(2)32-26)27(37)33-16-6-7-18(17(28)9-16)34-20(36)10-35/h3,8,12,15-18,32,35H,4-7,9-11H2,1-2H3,(H,33,37)(H,34,36)/t16-,17+,18-/m0/s1.

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

4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 527.57 g/mol, XLogP of 3.27, 8 rotatable bonds, 4 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-[(1S,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67957288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).