3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-ol

C26H29ClF2N4O — CID 59599247

About 3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-ol

3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-ol (PubChem CID 59599247) has the molecular formula C26H29ClF2N4O and a molecular weight of 486.99 g/mol. Its IUPAC name is 3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-ol.

Molecular Properties

• Compound Name: 3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-ol
• PubChem CID: 59599247
• Molecular Formula: C26H29ClF2N4O
• Molecular Weight: 486.99 g/mol
• Exact Mass: 486.20
• IUPAC Name: 3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-ol
• SMILES: CCc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)Nc1ccnc(Cl)n1)CCC2
• InChI: InChI=1S/C26H29ClF2N4O/c1-2-16-6-7-18-4-3-5-22(21(18)12-16)31-15-24(34)23(32-25-8-9-30-26(27)33-25)13-17-10-19(28)14-20(29)11-17/h6-12,14,22-24,31,34H,2-5,13,15H2,1H3,(H,30,32,33)
• InChIKey: PMMWFGZAOYGVKI-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 70.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.99
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-ol?

The IUPAC name of 3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-ol (CID 59599247) is 3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-ol.

What is the SMILES notation for 3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-ol?

The canonical SMILES for 3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-ol is CCc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)Nc1ccnc(Cl)n1)CCC2.

What is the InChIKey of 3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-ol?

The InChIKey is PMMWFGZAOYGVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N4O/c1-2-16-6-7-18-4-3-5-22(21(18)12-16)31-15-24(34)23(32-25-8-9-30-26(27)33-25)13-17-10-19(28)14-20(29)11-17/h6-12,14,22-24,31,34H,2-5,13,15H2,1H3,(H,30,32,33).

What are the key properties of 3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-ol?

3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-ol has a molecular weight of 486.99 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-ol is sourced from PubChem (CID 59599247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).