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

C30H35F3N8O3S2 — CID 134363165

IUPAC2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc(F)c3F)cc2F)nc1N1CCN(CCN(C)C)CC1
InChIInChI=1S/C30H35F3N8O3S2/c1-19-16-25(38-37-19)34-28-27(44-4)29(41-14-12-40(13-15-41)11-10-39(2)3)36-30(35-28)45-24-9-8-21(17-23(24)32)46(42,43)18-20-6-5-7-22(31)26(20)33/h5-9,16-17H,10-15,18H2,1-4H3,(H2,34,35,36,37,38)
InChIKeyZSUGPSVRTPZMCK-UHFFFAOYSA-N
MW676.79 g/mol
LogP4.49
Rot. Bonds12

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

2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 134363165) has the molecular formula C30H35F3N8O3S2 and a molecular weight of 676.79 g/mol. Its IUPAC name is 2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID134363165
Molecular FormulaC30H35F3N8O3S2
Molecular Weight676.79 g/mol
Exact Mass676.22
IUPAC Name2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc(F)c3F)cc2F)nc1N1CCN(CCN(C)C)CC1
InChIInChI=1S/C30H35F3N8O3S2/c1-19-16-25(38-37-19)34-28-27(44-4)29(41-14-12-40(13-15-41)11-10-39(2)3)36-30(35-28)45-24-9-8-21(17-23(24)32)46(42,43)18-20-6-5-7-22(31)26(20)33/h5-9,16-17H,10-15,18H2,1-4H3,(H2,34,35,36,37,38)
InChIKeyZSUGPSVRTPZMCK-UHFFFAOYSA-N
XLogP4.49
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.79
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]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-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 134363165) is 2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]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-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]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-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]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)Cc3cccc(F)c3F)cc2F)nc1N1CCN(CCN(C)C)CC1.
What is the InChIKey of 2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is ZSUGPSVRTPZMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N8O3S2/c1-19-16-25(38-37-19)34-28-27(44-4)29(41-14-12-40(13-15-41)11-10-39(2)3)36-30(35-28)45-24-9-8-21(17-23(24)32)46(42,43)18-20-6-5-7-22(31)26(20)33/h5-9,16-17H,10-15,18H2,1-4H3,(H2,34,35,36,37,38).
What are the key properties of 2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]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 676.79 g/mol, XLogP of 4.49, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]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 134363165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).