N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(7H-purine-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide

C18H12ClF3N8O2S — CID 25152225

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(7H-purine-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1ncnc2nc[nH]c12)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C18H12ClF3N8O2S/c1-7(29-16(32)13-12-14(27-5-25-12)28-6-26-13)17-24-4-10(33-17)15(31)30-11-2-8(18(20,21)22)9(19)3-23-11/h2-7H,1H3,(H,29,32)(H,23,30,31)(H,25,26,27,28)
InChIKeyAWKFYLISOMYZLD-UHFFFAOYSA-N
MW496.86 g/mol
LogP3.62
Rot. Bonds5

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(7H-purine-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(7H-purine-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25152225) has the molecular formula C18H12ClF3N8O2S and a molecular weight of 496.86 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(7H-purine-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(7H-purine-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide
PubChem CID25152225
Molecular FormulaC18H12ClF3N8O2S
Molecular Weight496.86 g/mol
Exact Mass496.04
IUPAC NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(7H-purine-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1ncnc2nc[nH]c12)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C18H12ClF3N8O2S/c1-7(29-16(32)13-12-14(27-5-25-12)28-6-26-13)17-24-4-10(33-17)15(31)30-11-2-8(18(20,21)22)9(19)3-23-11/h2-7H,1H3,(H,29,32)(H,23,30,31)(H,25,26,27,28)
InChIKeyAWKFYLISOMYZLD-UHFFFAOYSA-N
XLogP3.62
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.86
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(7H-purine-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(7H-purine-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide (CID 25152225) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(7H-purine-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(7H-purine-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(7H-purine-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1ncnc2nc[nH]c12)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-(7H-purine-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is AWKFYLISOMYZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N8O2S/c1-7(29-16(32)13-12-14(27-5-25-12)28-6-26-13)17-24-4-10(33-17)15(31)30-11-2-8(18(20,21)22)9(19)3-23-11/h2-7H,1H3,(H,29,32)(H,23,30,31)(H,25,26,27,28).
What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(7H-purine-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(7H-purine-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 496.86 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(7H-purine-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25152225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).