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

C26H29FN6OS2 — CID 123827486

IUPAC5-fluoro-N-methyl-8-[1-methylsulfanyl-2-[[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]methyl]pentan-3-yl]quinoline-4-carboxamide
SMILESCCC(c1ccc(F)c2c(C(=O)NC)ccnc12)C(CNc1cc(-c2cnc(C)s2)ncn1)CSC
InChIInChI=1S/C26H29FN6OS2/c1-5-17(18-6-7-20(27)24-19(26(34)28-3)8-9-29-25(18)24)16(13-35-4)11-31-23-10-21(32-14-33-23)22-12-30-15(2)36-22/h6-10,12,14,16-17H,5,11,13H2,1-4H3,(H,28,34)(H,31,32,33)
InChIKeyOTVMOYNZULXHSA-UHFFFAOYSA-N
MW524.69 g/mol
LogP5.54
Rot. Bonds10

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

5-fluoro-N-methyl-8-[1-methylsulfanyl-2-[[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]methyl]pentan-3-yl]quinoline-4-carboxamide (PubChem CID 123827486) has the molecular formula C26H29FN6OS2 and a molecular weight of 524.69 g/mol. Its IUPAC name is 5-fluoro-N-methyl-8-[1-methylsulfanyl-2-[[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]methyl]pentan-3-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-methyl-8-[1-methylsulfanyl-2-[[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]methyl]pentan-3-yl]quinoline-4-carboxamide
PubChem CID123827486
Molecular FormulaC26H29FN6OS2
Molecular Weight524.69 g/mol
Exact Mass524.18
IUPAC Name5-fluoro-N-methyl-8-[1-methylsulfanyl-2-[[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]methyl]pentan-3-yl]quinoline-4-carboxamide
SMILESCCC(c1ccc(F)c2c(C(=O)NC)ccnc12)C(CNc1cc(-c2cnc(C)s2)ncn1)CSC
InChIInChI=1S/C26H29FN6OS2/c1-5-17(18-6-7-20(27)24-19(26(34)28-3)8-9-29-25(18)24)16(13-35-4)11-31-23-10-21(32-14-33-23)22-12-30-15(2)36-22/h6-10,12,14,16-17H,5,11,13H2,1-4H3,(H,28,34)(H,31,32,33)
InChIKeyOTVMOYNZULXHSA-UHFFFAOYSA-N
XLogP5.54
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-N-methyl-8-[1-methylsulfanyl-2-[[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]methyl]pentan-3-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-[1-methylsulfanyl-2-[[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]methyl]pentan-3-yl]quinoline-4-carboxamide?
The IUPAC name of 5-fluoro-N-methyl-8-[1-methylsulfanyl-2-[[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]methyl]pentan-3-yl]quinoline-4-carboxamide (CID 123827486) is 5-fluoro-N-methyl-8-[1-methylsulfanyl-2-[[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]methyl]pentan-3-yl]quinoline-4-carboxamide.
What is the SMILES notation for 5-fluoro-N-methyl-8-[1-methylsulfanyl-2-[[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]methyl]pentan-3-yl]quinoline-4-carboxamide?
The canonical SMILES for 5-fluoro-N-methyl-8-[1-methylsulfanyl-2-[[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]methyl]pentan-3-yl]quinoline-4-carboxamide is CCC(c1ccc(F)c2c(C(=O)NC)ccnc12)C(CNc1cc(-c2cnc(C)s2)ncn1)CSC.
What is the InChIKey of 5-fluoro-N-methyl-8-[1-methylsulfanyl-2-[[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]methyl]pentan-3-yl]quinoline-4-carboxamide?
The InChIKey is OTVMOYNZULXHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6OS2/c1-5-17(18-6-7-20(27)24-19(26(34)28-3)8-9-29-25(18)24)16(13-35-4)11-31-23-10-21(32-14-33-23)22-12-30-15(2)36-22/h6-10,12,14,16-17H,5,11,13H2,1-4H3,(H,28,34)(H,31,32,33).
What are the key properties of 5-fluoro-N-methyl-8-[1-methylsulfanyl-2-[[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]methyl]pentan-3-yl]quinoline-4-carboxamide?
5-fluoro-N-methyl-8-[1-methylsulfanyl-2-[[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]methyl]pentan-3-yl]quinoline-4-carboxamide has a molecular weight of 524.69 g/mol, XLogP of 5.54, 10 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-[1-methylsulfanyl-2-[[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]methyl]pentan-3-yl]quinoline-4-carboxamide is sourced from PubChem (CID 123827486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).