4-[4-[5-[(2,6-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine

C31H29F2N7O3S2 — CID 58575805

IUPAC4-[4-[5-[(2,6-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine
SMILESCC(C)c1nc(-c2cncc(CS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
InChIInChI=1S/C31H29F2N7O3S2/c1-19(2)30-39-27(21-14-20(15-34-16-21)18-45(41,42)29-23(32)4-3-5-24(29)33)28(44-30)25-8-9-35-31(38-25)37-22-6-7-26(36-17-22)40-10-12-43-13-11-40/h3-9,14-17,19H,10-13,18H2,1-2H3,(H,35,37,38)
InChIKeyWEDHJRUPCWVCAD-UHFFFAOYSA-N
MW649.75 g/mol
LogP6.01
Rot. Bonds9

About 4-[4-[5-[(2,6-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine

4-[4-[5-[(2,6-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine (PubChem CID 58575805) has the molecular formula C31H29F2N7O3S2 and a molecular weight of 649.75 g/mol. Its IUPAC name is 4-[4-[5-[(2,6-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[5-[(2,6-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine
PubChem CID58575805
Molecular FormulaC31H29F2N7O3S2
Molecular Weight649.75 g/mol
Exact Mass649.17
IUPAC Name4-[4-[5-[(2,6-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine
SMILESCC(C)c1nc(-c2cncc(CS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
InChIInChI=1S/C31H29F2N7O3S2/c1-19(2)30-39-27(21-14-20(15-34-16-21)18-45(41,42)29-23(32)4-3-5-24(29)33)28(44-30)25-8-9-35-31(38-25)37-22-6-7-26(36-17-22)40-10-12-43-13-11-40/h3-9,14-17,19H,10-13,18H2,1-2H3,(H,35,37,38)
InChIKeyWEDHJRUPCWVCAD-UHFFFAOYSA-N
XLogP6.01
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[4-[5-[(2,6-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine with MolForge

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Related Compounds

5-(6-{[4-(Methylsulfonyl)piperazin-1-Yl]methyl}-4-Morpholin-4-Ylthieno[3,2-D]pyrimidin-2-Yl)pyridin-2-Amine
CID 44620965
2,6-Difluoro-N-{2-fluoro-5-[2-(1-methylethyl)-5-(2-{[6-(4-morpholinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 46927672
2,6-Bis(Fluoranyl)-N-[3-[5-[2-[(3-Methylsulfonylphenyl)amino]pyrimidin-4-Yl]-2-Morpholin-4-Yl-1,3-Thiazol-4-Yl]phenyl]benzenesulfonamide
CID 91971264
5-(6-(3-(Methylsulfonyl)phenyl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 46865531
N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-2-fluorobenzenesulfonamide
CID 46927522
N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-3-fluorobenzenesulfonamide
CID 56659673
N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfonamide
CID 56659674
2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 56663136
B-Raf IN 18
CID 56673516
4-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145990035
N-(4-morpholin-4-yl-2-pyridinyl)-5-(5-pyrimidin-5-yl-3-pyridinyl)-1,3-thiazol-2-amine
CID 15979397
5-[5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine
CID 15979398

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(2,6-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 4-[4-[5-[(2,6-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine (CID 58575805) is 4-[4-[5-[(2,6-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[5-[(2,6-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-[5-[(2,6-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine is CC(C)c1nc(-c2cncc(CS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1.
What is the InChIKey of 4-[4-[5-[(2,6-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine?
The InChIKey is WEDHJRUPCWVCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N7O3S2/c1-19(2)30-39-27(21-14-20(15-34-16-21)18-45(41,42)29-23(32)4-3-5-24(29)33)28(44-30)25-8-9-35-31(38-25)37-22-6-7-26(36-17-22)40-10-12-43-13-11-40/h3-9,14-17,19H,10-13,18H2,1-2H3,(H,35,37,38).
What are the key properties of 4-[4-[5-[(2,6-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine?
4-[4-[5-[(2,6-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine has a molecular weight of 649.75 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(2,6-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 58575805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).