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

C28H33F2N5O4 — CID 67955446

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

4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,3R,4R)-4-[(2-hydroxyacetyl)amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67955446) has the molecular formula C28H33F2N5O4 and a molecular weight of 541.60 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,3R,4R)-4-[(2-hydroxyacetyl)amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,3R,4R)-4-[(2-hydroxyacetyl)amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67955446
• Molecular Formula: C28H33F2N5O4
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.25
• IUPAC Name: 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,3R,4R)-4-[(2-hydroxyacetyl)amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: Cc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CC[C@@H](NC(=O)CO)[C@H](C)C1
• InChI: InChI=1S/C28H33F2N5O4/c1-14-9-18(6-7-20(14)35-22(37)11-36)34-28(38)23-15(2)33-26-24(31-13-32-25(23)26)19-10-17(27(29)30)5-8-21(19)39-12-16-3-4-16/h5,8,10,13-14,16,18,20,27,33,36H,3-4,6-7,9,11-12H2,1-2H3,(H,34,38)(H,35,37)/t14-,18-,20-/m1/s1
• InChIKey: VYEYJXRBXLPJBT-LXGCGDOSSA-N
• XLogP: 4.06
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,3R,4R)-4-[(2-hydroxyacetyl)amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67955446) is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,3R,4R)-4-[(2-hydroxyacetyl)amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,3R,4R)-4-[(2-hydroxyacetyl)amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CC[C@@H](NC(=O)CO)[C@H](C)C1.

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

The InChIKey is VYEYJXRBXLPJBT-LXGCGDOSSA-N. The full InChI is InChI=1S/C28H33F2N5O4/c1-14-9-18(6-7-20(14)35-22(37)11-36)34-28(38)23-15(2)33-26-24(31-13-32-25(23)26)19-10-17(27(29)30)5-8-21(19)39-12-16-3-4-16/h5,8,10,13-14,16,18,20,27,33,36H,3-4,6-7,9,11-12H2,1-2H3,(H,34,38)(H,35,37)/t14-,18-,20-/m1/s1.

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

4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,3R,4R)-4-[(2-hydroxyacetyl)amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 541.60 g/mol, XLogP of 4.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,3R,4R)-4-[(2-hydroxyacetyl)amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67955446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).