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

C28H28F3N7O4 — CID 70793850

IUPACN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(oxolan-3-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CC4CCOC4)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc21
InChIInChI=1S/C28H28F3N7O4/c1-2-10-36-24-22(26(40)38(27(36)41)19-5-6-19)34-23(35-24)17-4-8-21(33-12-17)37(14-16-9-11-42-15-16)25(39)18-3-7-20(32-13-18)28(29,30)31/h3-4,7-8,12-13,16,19H,2,5-6,9-11,14-15H2,1H3,(H,34,35)
InChIKeyNTZLHMYRZLTASL-UHFFFAOYSA-N
MW583.57 g/mol
LogP3.79
Rot. Bonds8

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

N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(oxolan-3-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 70793850) has the molecular formula C28H28F3N7O4 and a molecular weight of 583.57 g/mol. Its IUPAC name is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(oxolan-3-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(oxolan-3-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID70793850
Molecular FormulaC28H28F3N7O4
Molecular Weight583.57 g/mol
Exact Mass583.22
IUPAC NameN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(oxolan-3-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CC4CCOC4)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc21
InChIInChI=1S/C28H28F3N7O4/c1-2-10-36-24-22(26(40)38(27(36)41)19-5-6-19)34-23(35-24)17-4-8-21(33-12-17)37(14-16-9-11-42-15-16)25(39)18-3-7-20(32-13-18)28(29,30)31/h3-4,7-8,12-13,16,19H,2,5-6,9-11,14-15H2,1H3,(H,34,35)
InChIKeyNTZLHMYRZLTASL-UHFFFAOYSA-N
XLogP3.79
TPSA128.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(oxolan-3-ylmethyl)-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-(oxolan-3-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 70793850) is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(oxolan-3-ylmethyl)-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-(oxolan-3-ylmethyl)-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-(oxolan-3-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CC4CCOC4)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-(oxolan-3-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is NTZLHMYRZLTASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O4/c1-2-10-36-24-22(26(40)38(27(36)41)19-5-6-19)34-23(35-24)17-4-8-21(33-12-17)37(14-16-9-11-42-15-16)25(39)18-3-7-20(32-13-18)28(29,30)31/h3-4,7-8,12-13,16,19H,2,5-6,9-11,14-15H2,1H3,(H,34,35).
What are the key properties of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(oxolan-3-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(oxolan-3-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 583.57 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-(oxolan-3-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 70793850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).