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

C25H24F3N7O3 — CID 24780384

IUPACN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CC)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc21
InChIInChI=1S/C25H24F3N7O3/c1-3-11-34-21-19(23(37)35(24(34)38)16-7-8-16)31-20(32-21)14-6-10-18(30-12-14)33(4-2)22(36)15-5-9-17(29-13-15)25(26,27)28/h5-6,9-10,12-13,16H,3-4,7-8,11H2,1-2H3,(H,31,32)
InChIKeyCSFFWYAJGSGTSH-UHFFFAOYSA-N
MW527.51 g/mol
LogP3.77
Rot. Bonds7

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

N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 24780384) has the molecular formula C25H24F3N7O3 and a molecular weight of 527.51 g/mol. Its IUPAC name is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID24780384
Molecular FormulaC25H24F3N7O3
Molecular Weight527.51 g/mol
Exact Mass527.19
IUPAC NameN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CC)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc21
InChIInChI=1S/C25H24F3N7O3/c1-3-11-34-21-19(23(37)35(24(34)38)16-7-8-16)31-20(32-21)14-6-10-18(30-12-14)33(4-2)22(36)15-5-9-17(29-13-15)25(26,27)28/h5-6,9-10,12-13,16H,3-4,7-8,11H2,1-2H3,(H,31,32)
InChIKeyCSFFWYAJGSGTSH-UHFFFAOYSA-N
XLogP3.77
TPSA118.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 24780384) is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CC)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc21.
What is the InChIKey of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is CSFFWYAJGSGTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O3/c1-3-11-34-21-19(23(37)35(24(34)38)16-7-8-16)31-20(32-21)14-6-10-18(30-12-14)33(4-2)22(36)15-5-9-17(29-13-15)25(26,27)28/h5-6,9-10,12-13,16H,3-4,7-8,11H2,1-2H3,(H,31,32).
What are the key properties of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 527.51 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 24780384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).