2-[[[hydroxy-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]methyl]amino]methyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C21H19F3N6O3S — CID 129091305

IUPAC2-[[[hydroxy-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]methyl]amino]methyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCc1cnc(NC(=O)c2cnc(CNC(O)c3cc(C#CCCO)ncn3)s2)cc1C(F)(F)F
InChIInChI=1S/C21H19F3N6O3S/c1-12-8-25-17(7-14(12)21(22,23)24)30-20(33)16-9-26-18(34-16)10-27-19(32)15-6-13(28-11-29-15)4-2-3-5-31/h6-9,11,19,27,31-32H,3,5,10H2,1H3,(H,25,30,33)
InChIKeyWJOVFVSYUKPAJJ-UHFFFAOYSA-N
MW492.48 g/mol
LogP2.42
Rot. Bonds7

About 2-[[[hydroxy-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]methyl]amino]methyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[[[hydroxy-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]methyl]amino]methyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 129091305) has the molecular formula C21H19F3N6O3S and a molecular weight of 492.48 g/mol. Its IUPAC name is 2-[[[hydroxy-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]methyl]amino]methyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[[hydroxy-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]methyl]amino]methyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
PubChem CID129091305
Molecular FormulaC21H19F3N6O3S
Molecular Weight492.48 g/mol
Exact Mass492.12
IUPAC Name2-[[[hydroxy-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]methyl]amino]methyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCc1cnc(NC(=O)c2cnc(CNC(O)c3cc(C#CCCO)ncn3)s2)cc1C(F)(F)F
InChIInChI=1S/C21H19F3N6O3S/c1-12-8-25-17(7-14(12)21(22,23)24)30-20(33)16-9-26-18(34-16)10-27-19(32)15-6-13(28-11-29-15)4-2-3-5-31/h6-9,11,19,27,31-32H,3,5,10H2,1H3,(H,25,30,33)
InChIKeyWJOVFVSYUKPAJJ-UHFFFAOYSA-N
XLogP2.42
TPSA133.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[hydroxy-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]methyl]amino]methyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[[hydroxy-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]methyl]amino]methyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 129091305) is 2-[[[hydroxy-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]methyl]amino]methyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[[hydroxy-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]methyl]amino]methyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[[hydroxy-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]methyl]amino]methyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is Cc1cnc(NC(=O)c2cnc(CNC(O)c3cc(C#CCCO)ncn3)s2)cc1C(F)(F)F.
What is the InChIKey of 2-[[[hydroxy-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]methyl]amino]methyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The InChIKey is WJOVFVSYUKPAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3S/c1-12-8-25-17(7-14(12)21(22,23)24)30-20(33)16-9-26-18(34-16)10-27-19(32)15-6-13(28-11-29-15)4-2-3-5-31/h6-9,11,19,27,31-32H,3,5,10H2,1H3,(H,25,30,33).
What are the key properties of 2-[[[hydroxy-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]methyl]amino]methyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
2-[[[hydroxy-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]methyl]amino]methyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 492.48 g/mol, XLogP of 2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[hydroxy-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]methyl]amino]methyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129091305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).