N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]acetamide

C18H13F3N8O — CID 126622422

IUPACN-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3nc[nH]c23)ccn1
InChIInChI=1S/C18H13F3N8O/c1-9(30)25-13-7-10(5-6-22-13)26-17-14-16(24-8-23-14)28-15(29-17)11-3-2-4-12(27-11)18(19,20)21/h2-8H,1H3,(H3,22,23,24,25,26,28,29,30)
InChIKeyGJWRNXGORZZUIM-UHFFFAOYSA-N
MW414.35 g/mol
LogP3.53
Rot. Bonds4

About N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]acetamide

N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]acetamide (PubChem CID 126622422) has the molecular formula C18H13F3N8O and a molecular weight of 414.35 g/mol. Its IUPAC name is N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]acetamide
PubChem CID126622422
Molecular FormulaC18H13F3N8O
Molecular Weight414.35 g/mol
Exact Mass414.12
IUPAC NameN-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3nc[nH]c23)ccn1
InChIInChI=1S/C18H13F3N8O/c1-9(30)25-13-7-10(5-6-22-13)26-17-14-16(24-8-23-14)28-15(29-17)11-3-2-4-12(27-11)18(19,20)21/h2-8H,1H3,(H3,22,23,24,25,26,28,29,30)
InChIKeyGJWRNXGORZZUIM-UHFFFAOYSA-N
XLogP3.53
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]acetamide (CID 126622422) is N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]acetamide is CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3nc[nH]c23)ccn1.
What is the InChIKey of N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]acetamide?
The InChIKey is GJWRNXGORZZUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N8O/c1-9(30)25-13-7-10(5-6-22-13)26-17-14-16(24-8-23-14)28-15(29-17)11-3-2-4-12(27-11)18(19,20)21/h2-8H,1H3,(H3,22,23,24,25,26,28,29,30).
What are the key properties of N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]acetamide?
N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 414.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 126622422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).