N-[1'-[4-amino-1-methyl-6-oxo-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide

C27H31F3N6O3S2 — CID 156704422

About N-[1'-[4-amino-1-methyl-6-oxo-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide

N-[1'-[4-amino-1-methyl-6-oxo-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 156704422) has the molecular formula C27H31F3N6O3S2 and a molecular weight of 608.71 g/mol. Its IUPAC name is N-[1'-[4-amino-1-methyl-6-oxo-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[1'-[4-amino-1-methyl-6-oxo-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 156704422
• Molecular Formula: C27H31F3N6O3S2
• Molecular Weight: 608.71 g/mol
• Exact Mass: 608.19
• IUPAC Name: N-[1'-[4-amino-1-methyl-6-oxo-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide
• SMILES: Cn1c(N2CCC3(CC2)Oc2ccccc2C3NS(=O)C(C)(C)C)nc(N)c(Sc2cccnc2C(F)(F)F)c1=O
• InChI: InChI=1S/C27H31F3N6O3S2/c1-25(2,3)41(38)34-20-16-8-5-6-9-17(16)39-26(20)11-14-36(15-12-26)24-33-22(31)19(23(37)35(24)4)40-18-10-7-13-32-21(18)27(28,29)30/h5-10,13,20,34H,11-12,14-15,31H2,1-4H3
• InChIKey: MDRSPOCBUORJEC-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.71
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1'-[4-amino-1-methyl-6-oxo-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[1'-[4-amino-1-methyl-6-oxo-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide (CID 156704422) is N-[1'-[4-amino-1-methyl-6-oxo-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[1'-[4-amino-1-methyl-6-oxo-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[1'-[4-amino-1-methyl-6-oxo-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide is Cn1c(N2CCC3(CC2)Oc2ccccc2C3NS(=O)C(C)(C)C)nc(N)c(Sc2cccnc2C(F)(F)F)c1=O.

What is the InChIKey of N-[1'-[4-amino-1-methyl-6-oxo-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is MDRSPOCBUORJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O3S2/c1-25(2,3)41(38)34-20-16-8-5-6-9-17(16)39-26(20)11-14-36(15-12-26)24-33-22(31)19(23(37)35(24)4)40-18-10-7-13-32-21(18)27(28,29)30/h5-10,13,20,34H,11-12,14-15,31H2,1-4H3.

What are the key properties of N-[1'-[4-amino-1-methyl-6-oxo-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide?

N-[1'-[4-amino-1-methyl-6-oxo-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 608.71 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1'-[4-amino-1-methyl-6-oxo-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 156704422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).