1-[14,15-difluoro-6-propan-2-yl-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one

C27H37F2N5O2 — CID 133079648

About 1-[14,15-difluoro-6-propan-2-yl-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one

1-[14,15-difluoro-6-propan-2-yl-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one (PubChem CID 133079648) has the molecular formula C27H37F2N5O2 and a molecular weight of 501.62 g/mol. Its IUPAC name is 1-[14,15-difluoro-6-propan-2-yl-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[14,15-difluoro-6-propan-2-yl-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
• PubChem CID: 133079648
• Molecular Formula: C27H37F2N5O2
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.29
• IUPAC Name: 1-[14,15-difluoro-6-propan-2-yl-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
• SMILES: CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)c2cnc(C(C)C)nc2)Cc2cc(F)c(F)cc21
• InChI: InChI=1S/C27H37F2N5O2/c1-6-25(35)34-12-8-10-32(19(4)5)9-7-11-33(17-20-13-22(28)23(29)14-24(20)34)27(36)21-15-30-26(18(2)3)31-16-21/h13-16,18-19H,6-12,17H2,1-5H3
• InChIKey: BNELHCIOGLNKJR-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[14,15-difluoro-6-propan-2-yl-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?

The IUPAC name of 1-[14,15-difluoro-6-propan-2-yl-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one (CID 133079648) is 1-[14,15-difluoro-6-propan-2-yl-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one.

What is the SMILES notation for 1-[14,15-difluoro-6-propan-2-yl-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?

The canonical SMILES for 1-[14,15-difluoro-6-propan-2-yl-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one is CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)c2cnc(C(C)C)nc2)Cc2cc(F)c(F)cc21.

What is the InChIKey of 1-[14,15-difluoro-6-propan-2-yl-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?

The InChIKey is BNELHCIOGLNKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N5O2/c1-6-25(35)34-12-8-10-32(19(4)5)9-7-11-33(17-20-13-22(28)23(29)14-24(20)34)27(36)21-15-30-26(18(2)3)31-16-21/h13-16,18-19H,6-12,17H2,1-5H3.

What are the key properties of 1-[14,15-difluoro-6-propan-2-yl-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?

1-[14,15-difluoro-6-propan-2-yl-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one has a molecular weight of 501.62 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[14,15-difluoro-6-propan-2-yl-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one is sourced from PubChem (CID 133079648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).