4-[4-[6-[(2,6-difluorophenyl)sulfanylamino]-2-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine

C36H40F2N8O3S3 — CID 91238812

About 4-[4-[6-[(2,6-difluorophenyl)sulfanylamino]-2-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine

4-[4-[6-[(2,6-difluorophenyl)sulfanylamino]-2-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 91238812) has the molecular formula C36H40F2N8O3S3 and a molecular weight of 766.97 g/mol. Its IUPAC name is 4-[4-[6-[(2,6-difluorophenyl)sulfanylamino]-2-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[6-[(2,6-difluorophenyl)sulfanylamino]-2-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 91238812
• Molecular Formula: C36H40F2N8O3S3
• Molecular Weight: 766.97 g/mol
• Exact Mass: 766.24
• IUPAC Name: 4-[4-[6-[(2,6-difluorophenyl)sulfanylamino]-2-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine
• SMILES: COc1cc(N2CCN(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2sc(C(C)C)nc2-c2cccc(NSc3c(F)cccc3F)n2)n1
• InChI: InChI=1S/C36H40F2N8O3S3/c1-22(2)35-43-32(26-10-7-11-31(40-26)44-51-33-24(37)8-6-9-25(33)38)34(50-35)27-12-13-39-36(41-27)42-28-20-23(3)29(21-30(28)49-4)46-16-14-45(15-17-46)18-19-52(5,47)48/h6-13,20-22H,14-19H2,1-5H3,(H,40,44)(H,39,41,42)
• InChIKey: HPQINBOVYUHMFC-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 125.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.97
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[(2,6-difluorophenyl)sulfanylamino]-2-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?

The IUPAC name of 4-[4-[6-[(2,6-difluorophenyl)sulfanylamino]-2-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine (CID 91238812) is 4-[4-[6-[(2,6-difluorophenyl)sulfanylamino]-2-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[4-[6-[(2,6-difluorophenyl)sulfanylamino]-2-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-[4-[6-[(2,6-difluorophenyl)sulfanylamino]-2-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine is COc1cc(N2CCN(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2sc(C(C)C)nc2-c2cccc(NSc3c(F)cccc3F)n2)n1.

What is the InChIKey of 4-[4-[6-[(2,6-difluorophenyl)sulfanylamino]-2-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?

The InChIKey is HPQINBOVYUHMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F2N8O3S3/c1-22(2)35-43-32(26-10-7-11-31(40-26)44-51-33-24(37)8-6-9-25(33)38)34(50-35)27-12-13-39-36(41-27)42-28-20-23(3)29(21-30(28)49-4)46-16-14-45(15-17-46)18-19-52(5,47)48/h6-13,20-22H,14-19H2,1-5H3,(H,40,44)(H,39,41,42).

What are the key properties of 4-[4-[6-[(2,6-difluorophenyl)sulfanylamino]-2-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?

4-[4-[6-[(2,6-difluorophenyl)sulfanylamino]-2-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 766.97 g/mol, XLogP of 7.41, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[(2,6-difluorophenyl)sulfanylamino]-2-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 91238812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).