5-fluoro-N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide

C25H27FN6OS2 — CID 123240758

IUPAC5-fluoro-N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)C(CNc3cc(-c4cnc(C)s4)ncn3)CSC)ccc(F)c12
InChIInChI=1S/C25H27FN6OS2/c1-14(17-5-6-19(26)23-18(25(33)27-3)7-8-28-24(17)23)16(12-34-4)10-30-22-9-20(31-13-32-22)21-11-29-15(2)35-21/h5-9,11,13-14,16H,10,12H2,1-4H3,(H,27,33)(H,30,31,32)
InChIKeyMUFLWCKVLWYVQF-UHFFFAOYSA-N
MW510.66 g/mol
LogP5.15
Rot. Bonds9

About 5-fluoro-N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide

5-fluoro-N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (PubChem CID 123240758) has the molecular formula C25H27FN6OS2 and a molecular weight of 510.66 g/mol. Its IUPAC name is 5-fluoro-N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
PubChem CID123240758
Molecular FormulaC25H27FN6OS2
Molecular Weight510.66 g/mol
Exact Mass510.17
IUPAC Name5-fluoro-N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)C(CNc3cc(-c4cnc(C)s4)ncn3)CSC)ccc(F)c12
InChIInChI=1S/C25H27FN6OS2/c1-14(17-5-6-19(26)23-18(25(33)27-3)7-8-28-24(17)23)16(12-34-4)10-30-22-9-20(31-13-32-22)21-11-29-15(2)35-21/h5-9,11,13-14,16H,10,12H2,1-4H3,(H,27,33)(H,30,31,32)
InChIKeyMUFLWCKVLWYVQF-UHFFFAOYSA-N
XLogP5.15
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide with MolForge

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Related Compounds

VX-984
CID 72188357
6-[difluoro(pyrimidin-5-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)quinoline-8-carboxamide
CID 91886057
N-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 25138104
N-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 25138105
2,6-dimethyl-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 2574433
N-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11518228
4-(pyrimidin-4-ylamino)-N-(4-(3-(trifluoromethyl)phenyl)thiazol-2-yl)benzamide
CID 11626366
N-(4-(4-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11641136
4-(6-(ethylamino)pyrimidin-4-ylamino)-N-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)benzamide
CID 11641872
4-fluoro-3-((2-(pyridin-2-ylamino)thiazol-5-ylmethyl)amino)-N-(pyridin-2-ylmethyl)benzamide
CID 11662019
N-(4-(2,4-difluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11719880
N-(2-aminoethyl)-3-[2-[[4-(4,4-difluoropiperidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]benzamide
CID 15980106

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The IUPAC name of 5-fluoro-N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (CID 123240758) is 5-fluoro-N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for 5-fluoro-N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for 5-fluoro-N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)C(CNc3cc(-c4cnc(C)s4)ncn3)CSC)ccc(F)c12.
What is the InChIKey of 5-fluoro-N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The InChIKey is MUFLWCKVLWYVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6OS2/c1-14(17-5-6-19(26)23-18(25(33)27-3)7-8-28-24(17)23)16(12-34-4)10-30-22-9-20(31-13-32-22)21-11-29-15(2)35-21/h5-9,11,13-14,16H,10,12H2,1-4H3,(H,27,33)(H,30,31,32).
What are the key properties of 5-fluoro-N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
5-fluoro-N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide has a molecular weight of 510.66 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 123240758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).