N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide

C26H28F3N7O4 — CID 24781268

IUPACN-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(N(CCOC)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc2n(CCC)c1=O
InChIInChI=1S/C26H28F3N7O4/c1-4-10-35-22-20(24(38)36(11-5-2)25(35)39)32-21(33-22)16-7-9-19(31-14-16)34(12-13-40-3)23(37)17-6-8-18(30-15-17)26(27,28)29/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,32,33)
InChIKeyQGIHZFBBVFWEGA-UHFFFAOYSA-N
MW559.55 g/mol
LogP3.48
Rot. Bonds10

About N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide

N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 24781268) has the molecular formula C26H28F3N7O4 and a molecular weight of 559.55 g/mol. Its IUPAC name is N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID24781268
Molecular FormulaC26H28F3N7O4
Molecular Weight559.55 g/mol
Exact Mass559.22
IUPAC NameN-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(N(CCOC)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc2n(CCC)c1=O
InChIInChI=1S/C26H28F3N7O4/c1-4-10-35-22-20(24(38)36(11-5-2)25(35)39)32-21(33-22)16-7-9-19(31-14-16)34(12-13-40-3)23(37)17-6-8-18(30-15-17)26(27,28)29/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,32,33)
InChIKeyQGIHZFBBVFWEGA-UHFFFAOYSA-N
XLogP3.48
TPSA128.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 24781268) is N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide is CCCn1c(=O)c2[nH]c(-c3ccc(N(CCOC)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc2n(CCC)c1=O.
What is the InChIKey of N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is QGIHZFBBVFWEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O4/c1-4-10-35-22-20(24(38)36(11-5-2)25(35)39)32-21(33-22)16-7-9-19(31-14-16)34(12-13-40-3)23(37)17-6-8-18(30-15-17)26(27,28)29/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,32,33).
What are the key properties of N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 559.55 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methoxyethyl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 24781268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).