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

C30H37FN8O3S2 — CID 122635171

IUPAC2-(4-benzylsulfonyl-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)Cc3ccccc3)cc2F)nc1N1CCN(CCN(C)C)CC1
InChIInChI=1S/C30H37FN8O3S2/c1-21-18-26(36-35-21)32-28-27(42-4)29(39-16-14-38(15-17-39)13-12-37(2)3)34-30(33-28)43-25-11-10-23(19-24(25)31)44(40,41)20-22-8-6-5-7-9-22/h5-11,18-19H,12-17,20H2,1-4H3,(H2,32,33,34,35,36)
InChIKeyZKFGXDUWWLRIQU-UHFFFAOYSA-N
MW640.81 g/mol
LogP4.21
Rot. Bonds12

About 2-(4-benzylsulfonyl-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-benzylsulfonyl-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 122635171) has the molecular formula C30H37FN8O3S2 and a molecular weight of 640.81 g/mol. Its IUPAC name is 2-(4-benzylsulfonyl-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-benzylsulfonyl-2-fluorophenyl)sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID122635171
Molecular FormulaC30H37FN8O3S2
Molecular Weight640.81 g/mol
Exact Mass640.24
IUPAC Name2-(4-benzylsulfonyl-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)Cc3ccccc3)cc2F)nc1N1CCN(CCN(C)C)CC1
InChIInChI=1S/C30H37FN8O3S2/c1-21-18-26(36-35-21)32-28-27(42-4)29(39-16-14-38(15-17-39)13-12-37(2)3)34-30(33-28)43-25-11-10-23(19-24(25)31)44(40,41)20-22-8-6-5-7-9-22/h5-11,18-19H,12-17,20H2,1-4H3,(H2,32,33,34,35,36)
InChIKeyZKFGXDUWWLRIQU-UHFFFAOYSA-N
XLogP4.21
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-(4-benzylsulfonyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Centrinone
CID 91801159
Centrinone-B
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-methylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
CID 134363376
2-[4-[(3-bromo-2-fluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine
CID 122625311
6-[4-(aminomethyl)piperidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 122625324
2-[4-[2-[4-[(2-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 122625330
2-[2-fluoro-4-[1-(2-fluoro-3-nitrophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine
CID 122625343
2-[4-[2-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 122625344
[(3S)-4-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol
CID 122625351
6-(4-aminopiperidin-1-yl)-2-[2-fluoro-4-[1-(2-fluoro-3-nitrophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 122625353
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonyl-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-benzylsulfonyl-2-fluorophenyl)sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 122635171) is 2-(4-benzylsulfonyl-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-benzylsulfonyl-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-benzylsulfonyl-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)Cc3ccccc3)cc2F)nc1N1CCN(CCN(C)C)CC1.
What is the InChIKey of 2-(4-benzylsulfonyl-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 ZKFGXDUWWLRIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN8O3S2/c1-21-18-26(36-35-21)32-28-27(42-4)29(39-16-14-38(15-17-39)13-12-37(2)3)34-30(33-28)43-25-11-10-23(19-24(25)31)44(40,41)20-22-8-6-5-7-9-22/h5-11,18-19H,12-17,20H2,1-4H3,(H2,32,33,34,35,36).
What are the key properties of 2-(4-benzylsulfonyl-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-benzylsulfonyl-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 640.81 g/mol, XLogP of 4.21, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonyl-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 122635171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).