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

C27H29F4N5O4 — CID 67957121

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

4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4S)-2-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67957121) has the molecular formula C27H29F4N5O4 and a molecular weight of 563.55 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4S)-2-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4S)-2-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67957121
• Molecular Formula: C27H29F4N5O4
• Molecular Weight: 563.55 g/mol
• Exact Mass: 563.22
• IUPAC Name: 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4S)-2-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: Cc1[nH]c2c(-c3cc(C(F)(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CC[C@H](NC(=O)CO)C[C@H]1F
• InChI: InChI=1S/C27H29F4N5O4/c1-13-22(26(39)36-19-6-5-16(9-18(19)28)35-21(38)10-37)24-25(34-13)23(32-12-33-24)17-8-15(27(29,30)31)4-7-20(17)40-11-14-2-3-14/h4,7-8,12,14,16,18-19,34,37H,2-3,5-6,9-11H2,1H3,(H,35,38)(H,36,39)/t16-,18+,19+/m0/s1
• InChIKey: CTHNQZPHLXYQHX-QXAKKESOSA-N
• XLogP: 3.84
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.55
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4S)-2-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67957121) is 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4S)-2-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4S)-2-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1[nH]c2c(-c3cc(C(F)(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CC[C@H](NC(=O)CO)C[C@H]1F.

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

The InChIKey is CTHNQZPHLXYQHX-QXAKKESOSA-N. The full InChI is InChI=1S/C27H29F4N5O4/c1-13-22(26(39)36-19-6-5-16(9-18(19)28)35-21(38)10-37)24-25(34-13)23(32-12-33-24)17-8-15(27(29,30)31)4-7-20(17)40-11-14-2-3-14/h4,7-8,12,14,16,18-19,34,37H,2-3,5-6,9-11H2,1H3,(H,35,38)(H,36,39)/t16-,18+,19+/m0/s1.

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

4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4S)-2-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 563.55 g/mol, XLogP of 3.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4S)-2-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67957121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).