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

C27H32FN5O4 — CID 67957109

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

4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,2R,4S)-4-[(2-hydroxyacetyl)amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67957109) has the molecular formula C27H32FN5O4 and a molecular weight of 509.58 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,2R,4S)-4-[(2-hydroxyacetyl)amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,2R,4S)-4-[(2-hydroxyacetyl)amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67957109
• Molecular Formula: C27H32FN5O4
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.24
• IUPAC Name: 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,2R,4S)-4-[(2-hydroxyacetyl)amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: Cc1[nH]c2c(-c3cc(F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@H]1CC[C@H](NC(=O)CO)C[C@H]1C
• InChI: InChI=1S/C27H32FN5O4/c1-14-9-18(32-22(35)11-34)6-7-20(14)33-27(36)23-15(2)31-26-24(29-13-30-25(23)26)19-10-17(28)5-8-21(19)37-12-16-3-4-16/h5,8,10,13-14,16,18,20,31,34H,3-4,6-7,9,11-12H2,1-2H3,(H,32,35)(H,33,36)/t14-,18+,20+/m1/s1
• InChIKey: USXSNRREUHCJCY-WNYOCNMUSA-N
• XLogP: 3.26
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,2R,4S)-4-[(2-hydroxyacetyl)amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67957109) is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,2R,4S)-4-[(2-hydroxyacetyl)amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

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

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

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

The InChIKey is USXSNRREUHCJCY-WNYOCNMUSA-N. The full InChI is InChI=1S/C27H32FN5O4/c1-14-9-18(32-22(35)11-34)6-7-20(14)33-27(36)23-15(2)31-26-24(29-13-30-25(23)26)19-10-17(28)5-8-21(19)37-12-16-3-4-16/h5,8,10,13-14,16,18,20,31,34H,3-4,6-7,9,11-12H2,1-2H3,(H,32,35)(H,33,36)/t14-,18+,20+/m1/s1.

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

4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,2R,4S)-4-[(2-hydroxyacetyl)amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 509.58 g/mol, XLogP of 3.26, 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-fluorophenyl]-N-[(1S,2R,4S)-4-[(2-hydroxyacetyl)amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67957109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).