4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine

C38H42F2N6O5S3 — CID 58575781

IUPAC4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2sc(C(C)C)nc2-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2)n1
InChIInChI=1S/C38H42F2N6O5S3/c1-24(2)37-44-34(27-9-6-8-26(21-27)23-54(49,50)36-28(39)10-7-11-29(36)40)35(52-37)30-12-13-41-38(42-30)43-31-20-25(3)32(22-33(31)51-4)46-16-14-45(15-17-46)18-19-53(5,47)48/h6-13,20-22,24H,14-19,23H2,1-5H3,(H,41,42,43)
InChIKeyMXTDPKBBQPTRFN-UHFFFAOYSA-N
MW796.99 g/mol
LogP6.87
Rot. Bonds13

About 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine

4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 58575781) has the molecular formula C38H42F2N6O5S3 and a molecular weight of 796.99 g/mol. Its IUPAC name is 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine
PubChem CID58575781
Molecular FormulaC38H42F2N6O5S3
Molecular Weight796.99 g/mol
Exact Mass796.23
IUPAC Name4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2sc(C(C)C)nc2-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2)n1
InChIInChI=1S/C38H42F2N6O5S3/c1-24(2)37-44-34(27-9-6-8-26(21-27)23-54(49,50)36-28(39)10-7-11-29(36)40)35(52-37)30-12-13-41-38(42-30)43-31-20-25(3)32(22-33(31)51-4)46-16-14-45(15-17-46)18-19-53(5,47)48/h6-13,20-22,24H,14-19,23H2,1-5H3,(H,41,42,43)
InChIKeyMXTDPKBBQPTRFN-UHFFFAOYSA-N
XLogP6.87
TPSA134.69 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.99
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine (CID 58575781) is 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine is COc1cc(N2CCN(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2sc(C(C)C)nc2-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2)n1.
What is the InChIKey of 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is MXTDPKBBQPTRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F2N6O5S3/c1-24(2)37-44-34(27-9-6-8-26(21-27)23-54(49,50)36-28(39)10-7-11-29(36)40)35(52-37)30-12-13-41-38(42-30)43-31-20-25(3)32(22-33(31)51-4)46-16-14-45(15-17-46)18-19-53(5,47)48/h6-13,20-22,24H,14-19,23H2,1-5H3,(H,41,42,43).
What are the key properties of 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?
4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 796.99 g/mol, XLogP of 6.87, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 58575781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).