5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(2-piperazin-1-yl-1-benzothiophen-5-yl)pyrimidin-2-amine

C27H28F2N6OS — CID 156639715

About 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(2-piperazin-1-yl-1-benzothiophen-5-yl)pyrimidin-2-amine

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(2-piperazin-1-yl-1-benzothiophen-5-yl)pyrimidin-2-amine (PubChem CID 156639715) has the molecular formula C27H28F2N6OS and a molecular weight of 522.63 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(2-piperazin-1-yl-1-benzothiophen-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(2-piperazin-1-yl-1-benzothiophen-5-yl)pyrimidin-2-amine
• PubChem CID: 156639715
• Molecular Formula: C27H28F2N6OS
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.20
• IUPAC Name: 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(2-piperazin-1-yl-1-benzothiophen-5-yl)pyrimidin-2-amine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5sc(N6CCNCC6)cc5c4)ncc3F)cc21
• InChI: InChI=1S/C27H28F2N6OS/c1-16(2)35-9-10-36-26-20(28)12-18(13-22(26)35)25-21(29)15-31-27(33-25)32-19-3-4-23-17(11-19)14-24(37-23)34-7-5-30-6-8-34/h3-4,11-16,30H,5-10H2,1-2H3,(H,31,32,33)
• InChIKey: KEMWTHHYGHJRDX-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(2-piperazin-1-yl-1-benzothiophen-5-yl)pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(2-piperazin-1-yl-1-benzothiophen-5-yl)pyrimidin-2-amine (CID 156639715) is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(2-piperazin-1-yl-1-benzothiophen-5-yl)pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(2-piperazin-1-yl-1-benzothiophen-5-yl)pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(2-piperazin-1-yl-1-benzothiophen-5-yl)pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5sc(N6CCNCC6)cc5c4)ncc3F)cc21.

What is the InChIKey of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(2-piperazin-1-yl-1-benzothiophen-5-yl)pyrimidin-2-amine?

The InChIKey is KEMWTHHYGHJRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6OS/c1-16(2)35-9-10-36-26-20(28)12-18(13-22(26)35)25-21(29)15-31-27(33-25)32-19-3-4-23-17(11-19)14-24(37-23)34-7-5-30-6-8-34/h3-4,11-16,30H,5-10H2,1-2H3,(H,31,32,33).

What are the key properties of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(2-piperazin-1-yl-1-benzothiophen-5-yl)pyrimidin-2-amine?

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(2-piperazin-1-yl-1-benzothiophen-5-yl)pyrimidin-2-amine has a molecular weight of 522.63 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(2-piperazin-1-yl-1-benzothiophen-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 156639715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).