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

C24H22F3N7O3 — CID 24780383

IUPACN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(C)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc21
InChIInChI=1S/C24H22F3N7O3/c1-3-10-33-20-18(22(36)34(23(33)37)15-6-7-15)30-19(31-20)13-5-9-17(29-11-13)32(2)21(35)14-4-8-16(28-12-14)24(25,26)27/h4-5,8-9,11-12,15H,3,6-7,10H2,1-2H3,(H,30,31)
InChIKeyIKIXRBGOWUFFBN-UHFFFAOYSA-N
MW513.48 g/mol
LogP3.38
Rot. Bonds6

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

N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 24780383) has the molecular formula C24H22F3N7O3 and a molecular weight of 513.48 g/mol. Its IUPAC name is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID24780383
Molecular FormulaC24H22F3N7O3
Molecular Weight513.48 g/mol
Exact Mass513.17
IUPAC NameN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(C)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc21
InChIInChI=1S/C24H22F3N7O3/c1-3-10-33-20-18(22(36)34(23(33)37)15-6-7-15)30-19(31-20)13-5-9-17(29-11-13)32(2)21(35)14-4-8-16(28-12-14)24(25,26)27/h4-5,8-9,11-12,15H,3,6-7,10H2,1-2H3,(H,30,31)
InChIKeyIKIXRBGOWUFFBN-UHFFFAOYSA-N
XLogP3.38
TPSA118.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 53.38
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-methyl-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-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 24780383) is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-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-methyl-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-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(C)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-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is IKIXRBGOWUFFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O3/c1-3-10-33-20-18(22(36)34(23(33)37)15-6-7-15)30-19(31-20)13-5-9-17(29-11-13)32(2)21(35)14-4-8-16(28-12-14)24(25,26)27/h4-5,8-9,11-12,15H,3,6-7,10H2,1-2H3,(H,30,31).
What are the key properties of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 513.48 g/mol, XLogP of 3.38, 6 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-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 24780383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).