2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid;(4-fluorophenyl)methanamine

C54H58Cl2F2N8O7 — CID 157457661

About 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid;(4-fluorophenyl)methanamine

2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid;(4-fluorophenyl)methanamine (PubChem CID 157457661) has the molecular formula C54H58Cl2F2N8O7 and a molecular weight of 1040.01 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid;(4-fluorophenyl)methanamine.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid;(4-fluorophenyl)methanamine
• PubChem CID: 157457661
• Molecular Formula: C54H58Cl2F2N8O7
• Molecular Weight: 1040.01 g/mol
• Exact Mass: 1038.38
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid;(4-fluorophenyl)methanamine
• SMILES: NCc1ccc(F)cc1.O=C(NCc1ccc(F)cc1)c1cnc(N2CCC3(CC2)CC3)nc1OCc1ccc(CO)c(Cl)c1.O=C(O)c1cnc(N2CCC3(CC2)CC3)nc1OCc1ccc(CO)c(Cl)c1
• InChI: InChI=1S/C27H28ClFN4O3.C20H22ClN3O4.C7H8FN/c28-23-13-19(1-4-20(23)16-34)17-36-25-22(24(35)30-14-18-2-5-21(29)6-3-18)15-31-26(32-25)33-11-9-27(7-8-27)10-12-33;21-16-9-13(1-2-14(16)11-25)12-28-17-15(18(26)27)10-22-19(23-17)24-7-5-20(3-4-20)6-8-24;8-7-3-1-6(5-9)2-4-7/h1-6,13,15,34H,7-12,14,16-17H2,(H,30,35);1-2,9-10,25H,3-8,11-12H2,(H,26,27);1-4H,5,9H2
• InChIKey: BTNZGZNWGKAKCA-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 209.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.01
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid;(4-fluorophenyl)methanamine?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid;(4-fluorophenyl)methanamine (CID 157457661) is 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid;(4-fluorophenyl)methanamine.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid;(4-fluorophenyl)methanamine?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid;(4-fluorophenyl)methanamine is NCc1ccc(F)cc1.O=C(NCc1ccc(F)cc1)c1cnc(N2CCC3(CC2)CC3)nc1OCc1ccc(CO)c(Cl)c1.O=C(O)c1cnc(N2CCC3(CC2)CC3)nc1OCc1ccc(CO)c(Cl)c1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid;(4-fluorophenyl)methanamine?

The InChIKey is BTNZGZNWGKAKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O3.C20H22ClN3O4.C7H8FN/c28-23-13-19(1-4-20(23)16-34)17-36-25-22(24(35)30-14-18-2-5-21(29)6-3-18)15-31-26(32-25)33-11-9-27(7-8-27)10-12-33;21-16-9-13(1-2-14(16)11-25)12-28-17-15(18(26)27)10-22-19(23-17)24-7-5-20(3-4-20)6-8-24;8-7-3-1-6(5-9)2-4-7/h1-6,13,15,34H,7-12,14,16-17H2,(H,30,35);1-2,9-10,25H,3-8,11-12H2,(H,26,27);1-4H,5,9H2.

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid;(4-fluorophenyl)methanamine?

2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid;(4-fluorophenyl)methanamine has a molecular weight of 1040.01 g/mol, XLogP of 9.22, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid;(4-fluorophenyl)methanamine is sourced from PubChem (CID 157457661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).