N-(4-chloro-2-fluorothiophen-3-yl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C18H19ClFN7OS2 — CID 162346397

IUPACN-(4-chloro-2-fluorothiophen-3-yl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(Cl)csc3F)s2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C18H19ClFN7OS2/c1-10-22-13(7-14(23-10)27-5-3-26(2)4-6-27)24-18-21-8-12(30-18)17(28)25-15-11(19)9-29-16(15)20/h7-9H,3-6H2,1-2H3,(H,25,28)(H,21,22,23,24)
InChIKeyDRCVYXQIMOQLCU-UHFFFAOYSA-N
MW467.98 g/mol
LogP3.84
Rot. Bonds5

About N-(4-chloro-2-fluorothiophen-3-yl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(4-chloro-2-fluorothiophen-3-yl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 162346397) has the molecular formula C18H19ClFN7OS2 and a molecular weight of 467.98 g/mol. Its IUPAC name is N-(4-chloro-2-fluorothiophen-3-yl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorothiophen-3-yl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID162346397
Molecular FormulaC18H19ClFN7OS2
Molecular Weight467.98 g/mol
Exact Mass467.08
IUPAC NameN-(4-chloro-2-fluorothiophen-3-yl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(Cl)csc3F)s2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C18H19ClFN7OS2/c1-10-22-13(7-14(23-10)27-5-3-26(2)4-6-27)24-18-21-8-12(30-18)17(28)25-15-11(19)9-29-16(15)20/h7-9H,3-6H2,1-2H3,(H,25,28)(H,21,22,23,24)
InChIKeyDRCVYXQIMOQLCU-UHFFFAOYSA-N
XLogP3.84
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-chloro-2-fluorothiophen-3-yl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
CID 162346399
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 75989634
2-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
CID 142458527
N-(2-chloro-6-methylphenyl)-2-[[2-hydrazinyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 131989212
N-(2,4-dichlorothiophen-3-yl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide
CID 163419186
N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-piperazin-4-id-1-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide;vanadium
CID 172602783
N-(2,6-difluorophenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 135359167
2-[[6-[4-(2-aminoethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
CID 90367547
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;methane
CID 24795068
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;ethane
CID 144702960
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 25166573
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-(methylaminomethoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 144687997

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorothiophen-3-yl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(4-chloro-2-fluorothiophen-3-yl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 162346397) is N-(4-chloro-2-fluorothiophen-3-yl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(4-chloro-2-fluorothiophen-3-yl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(4-chloro-2-fluorothiophen-3-yl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(Cl)csc3F)s2)cc(N2CCN(C)CC2)n1.
What is the InChIKey of N-(4-chloro-2-fluorothiophen-3-yl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is DRCVYXQIMOQLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN7OS2/c1-10-22-13(7-14(23-10)27-5-3-26(2)4-6-27)24-18-21-8-12(30-18)17(28)25-15-11(19)9-29-16(15)20/h7-9H,3-6H2,1-2H3,(H,25,28)(H,21,22,23,24).
What are the key properties of N-(4-chloro-2-fluorothiophen-3-yl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(4-chloro-2-fluorothiophen-3-yl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 467.98 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorothiophen-3-yl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162346397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).