2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C30H36F2N8O3S2 — CID 134363487

About 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 134363487) has the molecular formula C30H36F2N8O3S2 and a molecular weight of 658.80 g/mol. Its IUPAC name is 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• PubChem CID: 134363487
• Molecular Formula: C30H36F2N8O3S2
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.23
• IUPAC Name: 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cc(F)ccc3F)cc2)nc1N1CCN(CCN(C)C)CC1
• InChI: InChI=1S/C30H36F2N8O3S2/c1-20-17-26(37-36-20)33-28-27(43-4)29(40-15-13-39(14-16-40)12-11-38(2)3)35-30(34-28)44-23-6-8-24(9-7-23)45(41,42)19-21-18-22(31)5-10-25(21)32/h5-10,17-18H,11-16,19H2,1-4H3,(H2,33,34,35,36,37)
• InChIKey: VSZJOWBAYZECDH-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 119.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.80
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The IUPAC name of 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 134363487) is 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

What is the SMILES notation for 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The canonical SMILES for 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cc(F)ccc3F)cc2)nc1N1CCN(CCN(C)C)CC1.

What is the InChIKey of 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The InChIKey is VSZJOWBAYZECDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N8O3S2/c1-20-17-26(37-36-20)33-28-27(43-4)29(40-15-13-39(14-16-40)12-11-38(2)3)35-30(34-28)44-23-6-8-24(9-7-23)45(41,42)19-21-18-22(31)5-10-25(21)32/h5-10,17-18H,11-16,19H2,1-4H3,(H2,33,34,35,36,37).

What are the key properties of 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 658.80 g/mol, XLogP of 4.35, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 134363487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).