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]sulfanylmethyl]-2-fluorobenzonitrile

C31H35F2N9OS2 — CID 145169731

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]sulfanylmethyl]-2-fluorobenzonitrile
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(SCc3cccc(C#N)c3F)cc2F)nc1N1CCN(CCN(C)C)CC1
InChIInChI=1S/C31H35F2N9OS2/c1-20-16-26(39-38-20)35-29-28(43-4)30(42-14-12-41(13-15-42)11-10-40(2)3)37-31(36-29)45-25-9-8-23(17-24(25)32)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)
InChIKeyDBDJEQVCIDNBIH-UHFFFAOYSA-N
MW651.81 g/mol
LogP5.54
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]sulfanylmethyl]-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]sulfanylmethyl]-2-fluorobenzonitrile (PubChem CID 145169731) has the molecular formula C31H35F2N9OS2 and a molecular weight of 651.81 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]sulfanylmethyl]-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]sulfanylmethyl]-2-fluorobenzonitrile
PubChem CID145169731
Molecular FormulaC31H35F2N9OS2
Molecular Weight651.81 g/mol
Exact Mass651.24
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]sulfanylmethyl]-2-fluorobenzonitrile
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(SCc3cccc(C#N)c3F)cc2F)nc1N1CCN(CCN(C)C)CC1
InChIInChI=1S/C31H35F2N9OS2/c1-20-16-26(39-38-20)35-29-28(43-4)30(42-14-12-41(13-15-42)11-10-40(2)3)37-31(36-29)45-25-9-8-23(17-24(25)32)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)
InChIKeyDBDJEQVCIDNBIH-UHFFFAOYSA-N
XLogP5.54
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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]sulfanylmethyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N,N-dimethylbenzamide
CID 134363361
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylpyrimidin-4-amine
CID 122635304
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)sulfanylpyrimidin-4-amine
CID 122625467
1-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
CID 161377369
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
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 134363488
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-2-[4-[(2-methoxy-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 134363135
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluoro-5-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 134363595
6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[2-(2,3,4,5,6-pentafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 122635147
2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine
CID 118704753
2-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine
CID 134363292
2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
CID 122625472

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]sulfanylmethyl]-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]sulfanylmethyl]-2-fluorobenzonitrile (CID 145169731) 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]sulfanylmethyl]-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]sulfanylmethyl]-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]sulfanylmethyl]-2-fluorobenzonitrile is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(SCc3cccc(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]sulfanylmethyl]-2-fluorobenzonitrile?
The InChIKey is DBDJEQVCIDNBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N9OS2/c1-20-16-26(39-38-20)35-29-28(43-4)30(42-14-12-41(13-15-42)11-10-40(2)3)37-31(36-29)45-25-9-8-23(17-24(25)32)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]sulfanylmethyl]-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]sulfanylmethyl]-2-fluorobenzonitrile has a molecular weight of 651.81 g/mol, XLogP of 5.54, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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]sulfanylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 145169731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).