2-[1-[[6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C21H22F3N7O4S — CID 129091448

IUPAC2-[1-[[6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1cc(OCCN(C)C)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1
InChIInChI=1S/C21H22F3N7O4S/c1-11(29-18(33)13-7-17(28-10-27-13)35-5-4-31(2)3)20-26-9-15(36-20)19(34)30-16-6-12(21(22,23)24)14(32)8-25-16/h6-11,32H,4-5H2,1-3H3,(H,29,33)(H,25,30,34)
InChIKeyNPHIGVXRKZDTCA-UHFFFAOYSA-N
MW525.51 g/mol
LogP2.74
Rot. Bonds9

About 2-[1-[[6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[1-[[6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 129091448) has the molecular formula C21H22F3N7O4S and a molecular weight of 525.51 g/mol. Its IUPAC name is 2-[1-[[6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[[6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
PubChem CID129091448
Molecular FormulaC21H22F3N7O4S
Molecular Weight525.51 g/mol
Exact Mass525.14
IUPAC Name2-[1-[[6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1cc(OCCN(C)C)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1
InChIInChI=1S/C21H22F3N7O4S/c1-11(29-18(33)13-7-17(28-10-27-13)35-5-4-31(2)3)20-26-9-15(36-20)19(34)30-16-6-12(21(22,23)24)14(32)8-25-16/h6-11,32H,4-5H2,1-3H3,(H,29,33)(H,25,30,34)
InChIKeyNPHIGVXRKZDTCA-UHFFFAOYSA-N
XLogP2.74
TPSA142.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.51
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[[6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 129091448) is 2-[1-[[6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[[6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[[6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1cc(OCCN(C)C)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1.
What is the InChIKey of 2-[1-[[6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The InChIKey is NPHIGVXRKZDTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O4S/c1-11(29-18(33)13-7-17(28-10-27-13)35-5-4-31(2)3)20-26-9-15(36-20)19(34)30-16-6-12(21(22,23)24)14(32)8-25-16/h6-11,32H,4-5H2,1-3H3,(H,29,33)(H,25,30,34).
What are the key properties of 2-[1-[[6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
2-[1-[[6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 525.51 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129091448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).