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

C21H24FN7O2S — CID 135359153

IUPACN-(4-fluorophenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3ccc(F)cc3)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C21H24FN7O2S/c1-14-24-18(12-19(25-14)29-8-6-28(7-9-29)10-11-30)27-21-23-13-17(32-21)20(31)26-16-4-2-15(22)3-5-16/h2-5,12-13,30H,6-11H2,1H3,(H,26,31)(H,23,24,25,27)
InChIKeyYXOKEVVRNXCIBF-UHFFFAOYSA-N
MW457.54 g/mol
LogP2.49
Rot. Bonds7

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

N-(4-fluorophenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 135359153) has the molecular formula C21H24FN7O2S and a molecular weight of 457.54 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID135359153
Molecular FormulaC21H24FN7O2S
Molecular Weight457.54 g/mol
Exact Mass457.17
IUPAC NameN-(4-fluorophenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3ccc(F)cc3)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C21H24FN7O2S/c1-14-24-18(12-19(25-14)29-8-6-28(7-9-29)10-11-30)27-21-23-13-17(32-21)20(31)26-16-4-2-15(22)3-5-16/h2-5,12-13,30H,6-11H2,1H3,(H,26,31)(H,23,24,25,27)
InChIKeyYXOKEVVRNXCIBF-UHFFFAOYSA-N
XLogP2.49
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 135359153) is N-(4-fluorophenyl)-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-(4-fluorophenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3ccc(F)cc3)s2)cc(N2CCN(CCO)CC2)n1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is YXOKEVVRNXCIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O2S/c1-14-24-18(12-19(25-14)29-8-6-28(7-9-29)10-11-30)27-21-23-13-17(32-21)20(31)26-16-4-2-15(22)3-5-16/h2-5,12-13,30H,6-11H2,1H3,(H,26,31)(H,23,24,25,27).
What are the key properties of N-(4-fluorophenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(4-fluorophenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 457.54 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 135359153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).