4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[3-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C27H31F2N5O4 — CID 67955268

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

4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[3-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67955268) has the molecular formula C27H31F2N5O4 and a molecular weight of 527.57 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[3-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[3-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67955268
• Molecular Formula: C27H31F2N5O4
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.23
• IUPAC Name: 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[3-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: COCC(=O)NC1CCC(NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)F)ccc4OCC4CC4)ncnc23)C1
• InChI: InChI=1S/C27H31F2N5O4/c1-14-22(27(36)34-18-7-6-17(10-18)33-21(35)12-37-2)24-25(32-14)23(30-13-31-24)19-9-16(26(28)29)5-8-20(19)38-11-15-3-4-15/h5,8-9,13,15,17-18,26,32H,3-4,6-7,10-12H2,1-2H3,(H,33,35)(H,34,36)
• InChIKey: ZFAFGKDXFTUPLC-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[3-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67955268) is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[3-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[3-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COCC(=O)NC1CCC(NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)F)ccc4OCC4CC4)ncnc23)C1.

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

The InChIKey is ZFAFGKDXFTUPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O4/c1-14-22(27(36)34-18-7-6-17(10-18)33-21(35)12-37-2)24-25(32-14)23(30-13-31-24)19-9-16(26(28)29)5-8-20(19)38-11-15-3-4-15/h5,8-9,13,15,17-18,26,32H,3-4,6-7,10-12H2,1-2H3,(H,33,35)(H,34,36).

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

4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[3-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 527.57 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[3-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67955268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).