N-(3-fluoro-2-methoxyphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C22H26FN7O3S — CID 142458526

IUPACN-(3-fluoro-2-methoxyphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCOc1c(F)cccc1NC(=O)c1cnc(Nc2cc(N3CCN(CCO)CC3)nc(C)n2)s1
InChIInChI=1S/C22H26FN7O3S/c1-14-25-18(12-19(26-14)30-8-6-29(7-9-30)10-11-31)28-22-24-13-17(34-22)21(32)27-16-5-3-4-15(23)20(16)33-2/h3-5,12-13,31H,6-11H2,1-2H3,(H,27,32)(H,24,25,26,28)
InChIKeyQMYROCUVFJMYGR-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.50
Rot. Bonds8

About N-(3-fluoro-2-methoxyphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(3-fluoro-2-methoxyphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 142458526) has the molecular formula C22H26FN7O3S and a molecular weight of 487.56 g/mol. Its IUPAC name is N-(3-fluoro-2-methoxyphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-2-methoxyphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID142458526
Molecular FormulaC22H26FN7O3S
Molecular Weight487.56 g/mol
Exact Mass487.18
IUPAC NameN-(3-fluoro-2-methoxyphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCOc1c(F)cccc1NC(=O)c1cnc(Nc2cc(N3CCN(CCO)CC3)nc(C)n2)s1
InChIInChI=1S/C22H26FN7O3S/c1-14-25-18(12-19(26-14)30-8-6-29(7-9-30)10-11-31)28-22-24-13-17(34-22)21(32)27-16-5-3-4-15(23)20(16)33-2/h3-5,12-13,31H,6-11H2,1-2H3,(H,27,32)(H,24,25,26,28)
InChIKeyQMYROCUVFJMYGR-UHFFFAOYSA-N
XLogP2.50
TPSA115.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-methoxyphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(3-fluoro-2-methoxyphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 142458526) is N-(3-fluoro-2-methoxyphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(3-fluoro-2-methoxyphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(3-fluoro-2-methoxyphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is COc1c(F)cccc1NC(=O)c1cnc(Nc2cc(N3CCN(CCO)CC3)nc(C)n2)s1.
What is the InChIKey of N-(3-fluoro-2-methoxyphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is QMYROCUVFJMYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O3S/c1-14-25-18(12-19(26-14)30-8-6-29(7-9-30)10-11-31)28-22-24-13-17(34-22)21(32)27-16-5-3-4-15(23)20(16)33-2/h3-5,12-13,31H,6-11H2,1-2H3,(H,27,32)(H,24,25,26,28).
What are the key properties of N-(3-fluoro-2-methoxyphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(3-fluoro-2-methoxyphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-methoxyphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 142458526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).