2-[1-[[5-chloro-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C20H18Cl2F3N7O2S — CID 25159470

IUPAC2-[1-[[5-chloro-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCC(C)Nc1ncnc(C(=O)NC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)c1Cl
InChIInChI=1S/C20H18Cl2F3N7O2S/c1-8(2)30-16-14(22)15(28-7-29-16)18(34)31-9(3)19-27-6-12(35-19)17(33)32-13-4-10(20(23,24)25)11(21)5-26-13/h4-9H,1-3H3,(H,31,34)(H,26,32,33)(H,28,29,30)
InChIKeyOGDBWHVEACLPCV-UHFFFAOYSA-N
MW548.38 g/mol
LogP5.22
Rot. Bonds7

About 2-[1-[[5-chloro-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[1-[[5-chloro-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 25159470) has the molecular formula C20H18Cl2F3N7O2S and a molecular weight of 548.38 g/mol. Its IUPAC name is 2-[1-[[5-chloro-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[[5-chloro-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
PubChem CID25159470
Molecular FormulaC20H18Cl2F3N7O2S
Molecular Weight548.38 g/mol
Exact Mass547.06
IUPAC Name2-[1-[[5-chloro-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCC(C)Nc1ncnc(C(=O)NC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)c1Cl
InChIInChI=1S/C20H18Cl2F3N7O2S/c1-8(2)30-16-14(22)15(28-7-29-16)18(34)31-9(3)19-27-6-12(35-19)17(33)32-13-4-10(20(23,24)25)11(21)5-26-13/h4-9H,1-3H3,(H,31,34)(H,26,32,33)(H,28,29,30)
InChIKeyOGDBWHVEACLPCV-UHFFFAOYSA-N
XLogP5.22
TPSA121.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.38
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[1-[[5-chloro-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-chloro-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[[5-chloro-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 25159470) is 2-[1-[[5-chloro-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[[5-chloro-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[[5-chloro-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC(C)Nc1ncnc(C(=O)NC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)c1Cl.
What is the InChIKey of 2-[1-[[5-chloro-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The InChIKey is OGDBWHVEACLPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3N7O2S/c1-8(2)30-16-14(22)15(28-7-29-16)18(34)31-9(3)19-27-6-12(35-19)17(33)32-13-4-10(20(23,24)25)11(21)5-26-13/h4-9H,1-3H3,(H,31,34)(H,26,32,33)(H,28,29,30).
What are the key properties of 2-[1-[[5-chloro-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
2-[1-[[5-chloro-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 548.38 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-chloro-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25159470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).