3-[[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]sulfonylmethyl]-2-fluorobenzonitrile

C31H35F2N9O3S2 — CID 122625365

IUPAC3-[[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]sulfonylmethyl]-2-fluorobenzonitrile
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc(C#N)c3F)cc2F)nc1N1CCN(CCN(C)C)CC1
InChIInChI=1S/C31H35F2N9O3S2/c1-20-16-26(39-38-20)35-29-28(45-4)30(42-14-12-41(13-15-42)11-10-40(2)3)37-31(36-29)46-25-9-8-23(17-24(25)32)47(43,44)19-22-7-5-6-21(18-34)27(22)33/h5-9,16-17H,10-15,19H2,1-4H3,(H2,35,36,37,38,39)
InChIKeyFEIKWXGJDRKXGL-UHFFFAOYSA-N
MW683.81 g/mol
LogP4.22
Rot. Bonds12

About 3-[[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]sulfonylmethyl]-2-fluorobenzonitrile

3-[[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]sulfonylmethyl]-2-fluorobenzonitrile (PubChem CID 122625365) has the molecular formula C31H35F2N9O3S2 and a molecular weight of 683.81 g/mol. Its IUPAC name is 3-[[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]sulfonylmethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]sulfonylmethyl]-2-fluorobenzonitrile
PubChem CID122625365
Molecular FormulaC31H35F2N9O3S2
Molecular Weight683.81 g/mol
Exact Mass683.23
IUPAC Name3-[[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]sulfonylmethyl]-2-fluorobenzonitrile
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc(C#N)c3F)cc2F)nc1N1CCN(CCN(C)C)CC1
InChIInChI=1S/C31H35F2N9O3S2/c1-20-16-26(39-38-20)35-29-28(45-4)30(42-14-12-41(13-15-42)11-10-40(2)3)37-31(36-29)46-25-9-8-23(17-24(25)32)47(43,44)19-22-7-5-6-21(18-34)27(22)33/h5-9,16-17H,10-15,19H2,1-4H3,(H2,35,36,37,38,39)
InChIKeyFEIKWXGJDRKXGL-UHFFFAOYSA-N
XLogP4.22
TPSA143.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.81
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]sulfonylmethyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]sulfonylmethyl]-2-fluorobenzonitrile (CID 122625365) is 3-[[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]sulfonylmethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]sulfonylmethyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]sulfonylmethyl]-2-fluorobenzonitrile is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc(C#N)c3F)cc2F)nc1N1CCN(CCN(C)C)CC1.
What is the InChIKey of 3-[[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]sulfonylmethyl]-2-fluorobenzonitrile?
The InChIKey is FEIKWXGJDRKXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N9O3S2/c1-20-16-26(39-38-20)35-29-28(45-4)30(42-14-12-41(13-15-42)11-10-40(2)3)37-31(36-29)46-25-9-8-23(17-24(25)32)47(43,44)19-22-7-5-6-21(18-34)27(22)33/h5-9,16-17H,10-15,19H2,1-4H3,(H2,35,36,37,38,39).
What are the key properties of 3-[[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]sulfonylmethyl]-2-fluorobenzonitrile?
3-[[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]sulfonylmethyl]-2-fluorobenzonitrile has a molecular weight of 683.81 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]sulfonylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 122625365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).