N-[2-chloro-3-[5-[2-(2-methylpropylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfinamide

C27H27ClF2N6O2S2 — CID 143891595

IUPACN-[2-chloro-3-[5-[2-(2-methylpropylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfinamide
SMILESCC(C)CNc1nccc(-c2sc(N3CCOCC3)nc2-c2cccc(NS(=O)c3cc(F)ccc3F)c2Cl)n1
InChIInChI=1S/C27H27ClF2N6O2S2/c1-16(2)15-32-26-31-9-8-21(33-26)25-24(34-27(39-25)36-10-12-38-13-11-36)18-4-3-5-20(23(18)28)35-40(37)22-14-17(29)6-7-19(22)30/h3-9,14,16,35H,10-13,15H2,1-2H3,(H,31,32,33)
InChIKeyKHFQCTPAPIAVCO-UHFFFAOYSA-N
MW605.14 g/mol
LogP6.24
Rot. Bonds9

About N-[2-chloro-3-[5-[2-(2-methylpropylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfinamide

N-[2-chloro-3-[5-[2-(2-methylpropylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfinamide (PubChem CID 143891595) has the molecular formula C27H27ClF2N6O2S2 and a molecular weight of 605.14 g/mol. Its IUPAC name is N-[2-chloro-3-[5-[2-(2-methylpropylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfinamide.

Molecular Properties

Compound NameN-[2-chloro-3-[5-[2-(2-methylpropylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfinamide
PubChem CID143891595
Molecular FormulaC27H27ClF2N6O2S2
Molecular Weight605.14 g/mol
Exact Mass604.13
IUPAC NameN-[2-chloro-3-[5-[2-(2-methylpropylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfinamide
SMILESCC(C)CNc1nccc(-c2sc(N3CCOCC3)nc2-c2cccc(NS(=O)c3cc(F)ccc3F)c2Cl)n1
InChIInChI=1S/C27H27ClF2N6O2S2/c1-16(2)15-32-26-31-9-8-21(33-26)25-24(34-27(39-25)36-10-12-38-13-11-36)18-4-3-5-20(23(18)28)35-40(37)22-14-17(29)6-7-19(22)30/h3-9,14,16,35H,10-13,15H2,1-2H3,(H,31,32,33)
InChIKeyKHFQCTPAPIAVCO-UHFFFAOYSA-N
XLogP6.24
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.14
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-chloro-3-[5-[2-(2-methylpropylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfinamide with MolForge

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Related Compounds

2,6-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfanylethylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
CID 143891496
3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoroaniline
CID 143891451
N-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]acetamide
CID 143891512
2,5-difluoro-N-[2-fluoro-3-[5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 58345872
2,5-difluoro-N-[2-fluoro-3-[5-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
CID 123647838
N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide
CID 123943317
2,6-difluoro-N-[2-fluoro-5-[2-morpholin-4-yl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 58575912
1-[3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 87304520
2,6-difluoro-N-[2-fluoro-5-[2-(4-methylpiperazin-1-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 58575785
2,5-difluoro-N-[2-fluoro-3-[2-propan-2-yl-5-[2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 163708901
4-[5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-1,3-thiazol-2-yl]morpholine
CID 58345876
N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide
CID 123621468

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[5-[2-(2-methylpropylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfinamide?
The IUPAC name of N-[2-chloro-3-[5-[2-(2-methylpropylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfinamide (CID 143891595) is N-[2-chloro-3-[5-[2-(2-methylpropylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfinamide.
What is the SMILES notation for N-[2-chloro-3-[5-[2-(2-methylpropylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfinamide?
The canonical SMILES for N-[2-chloro-3-[5-[2-(2-methylpropylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfinamide is CC(C)CNc1nccc(-c2sc(N3CCOCC3)nc2-c2cccc(NS(=O)c3cc(F)ccc3F)c2Cl)n1.
What is the InChIKey of N-[2-chloro-3-[5-[2-(2-methylpropylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfinamide?
The InChIKey is KHFQCTPAPIAVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N6O2S2/c1-16(2)15-32-26-31-9-8-21(33-26)25-24(34-27(39-25)36-10-12-38-13-11-36)18-4-3-5-20(23(18)28)35-40(37)22-14-17(29)6-7-19(22)30/h3-9,14,16,35H,10-13,15H2,1-2H3,(H,31,32,33).
What are the key properties of N-[2-chloro-3-[5-[2-(2-methylpropylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfinamide?
N-[2-chloro-3-[5-[2-(2-methylpropylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfinamide has a molecular weight of 605.14 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[5-[2-(2-methylpropylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfinamide is sourced from PubChem (CID 143891595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).