N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(9-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

C19H14ClF3N8O2S — CID 25152418

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(9-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1ncnc2c1ncn2C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C19H14ClF3N8O2S/c1-8(29-17(33)14-13-15(27-6-26-14)31(2)7-28-13)18-25-5-11(34-18)16(32)30-12-3-9(19(21,22)23)10(20)4-24-12/h3-8H,1-2H3,(H,29,33)(H,24,30,32)
InChIKeyIIUUYAKVMRVUAW-UHFFFAOYSA-N
MW510.89 g/mol
LogP3.63
Rot. Bonds5

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(9-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(9-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25152418) has the molecular formula C19H14ClF3N8O2S and a molecular weight of 510.89 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(9-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(9-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID25152418
Molecular FormulaC19H14ClF3N8O2S
Molecular Weight510.89 g/mol
Exact Mass510.06
IUPAC NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(9-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1ncnc2c1ncn2C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C19H14ClF3N8O2S/c1-8(29-17(33)14-13-15(27-6-26-14)31(2)7-28-13)18-25-5-11(34-18)16(32)30-12-3-9(19(21,22)23)10(20)4-24-12/h3-8H,1-2H3,(H,29,33)(H,24,30,32)
InChIKeyIIUUYAKVMRVUAW-UHFFFAOYSA-N
XLogP3.63
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.89
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(9-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(9-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25152418) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(9-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(9-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(9-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1ncnc2c1ncn2C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(9-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is IIUUYAKVMRVUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N8O2S/c1-8(29-17(33)14-13-15(27-6-26-14)31(2)7-28-13)18-25-5-11(34-18)16(32)30-12-3-9(19(21,22)23)10(20)4-24-12/h3-8H,1-2H3,(H,29,33)(H,24,30,32).
What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(9-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(9-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 510.89 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(9-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25152418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).