2-[(Z)-1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]but-1-enyl]-5-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine

C30H31F2N5OS — CID 118972058

About 2-[(Z)-1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]but-1-enyl]-5-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine

2-[(Z)-1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]but-1-enyl]-5-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 118972058) has the molecular formula C30H31F2N5OS and a molecular weight of 547.68 g/mol. Its IUPAC name is 2-[(Z)-1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]but-1-enyl]-5-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(Z)-1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]but-1-enyl]-5-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine
• PubChem CID: 118972058
• Molecular Formula: C30H31F2N5OS
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.22
• IUPAC Name: 2-[(Z)-1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]but-1-enyl]-5-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine
• SMILES: CC/C=C(\c1ncc(CSC)c(Nc2ccncc2)n1)c1ccccc1NCc1c(F)cc(OCC)cc1F
• InChI: InChI=1S/C30H31F2N5OS/c1-4-8-24(30-35-17-20(19-39-3)29(37-30)36-21-11-13-33-14-12-21)23-9-6-7-10-28(23)34-18-25-26(31)15-22(38-5-2)16-27(25)32/h6-17,34H,4-5,18-19H2,1-3H3,(H,33,35,36,37)/b24-8-
• InChIKey: WWJHKILOHFGCQI-GYRAYZOKSA-N
• XLogP: 7.61
• TPSA: 71.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]but-1-enyl]-5-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine?

The IUPAC name of 2-[(Z)-1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]but-1-enyl]-5-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine (CID 118972058) is 2-[(Z)-1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]but-1-enyl]-5-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine.

What is the SMILES notation for 2-[(Z)-1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]but-1-enyl]-5-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine?

The canonical SMILES for 2-[(Z)-1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]but-1-enyl]-5-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine is CC/C=C(\c1ncc(CSC)c(Nc2ccncc2)n1)c1ccccc1NCc1c(F)cc(OCC)cc1F.

What is the InChIKey of 2-[(Z)-1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]but-1-enyl]-5-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine?

The InChIKey is WWJHKILOHFGCQI-GYRAYZOKSA-N. The full InChI is InChI=1S/C30H31F2N5OS/c1-4-8-24(30-35-17-20(19-39-3)29(37-30)36-21-11-13-33-14-12-21)23-9-6-7-10-28(23)34-18-25-26(31)15-22(38-5-2)16-27(25)32/h6-17,34H,4-5,18-19H2,1-3H3,(H,33,35,36,37)/b24-8-.

What are the key properties of 2-[(Z)-1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]but-1-enyl]-5-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine?

2-[(Z)-1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]but-1-enyl]-5-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 547.68 g/mol, XLogP of 7.61, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]but-1-enyl]-5-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 118972058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).