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

C27H28F3N7O3 — CID 24781118

IUPACN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CC(C)C)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc21
InChIInChI=1S/C27H28F3N7O3/c1-4-11-35-23-21(25(39)37(26(35)40)18-7-8-18)33-22(34-23)16-6-10-20(32-12-16)36(14-15(2)3)24(38)17-5-9-19(31-13-17)27(28,29)30/h5-6,9-10,12-13,15,18H,4,7-8,11,14H2,1-3H3,(H,33,34)
InChIKeyPSKHJRCOGMNTIJ-UHFFFAOYSA-N
MW555.56 g/mol
LogP4.41
Rot. Bonds8

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

N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 24781118) has the molecular formula C27H28F3N7O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID24781118
Molecular FormulaC27H28F3N7O3
Molecular Weight555.56 g/mol
Exact Mass555.22
IUPAC NameN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CC(C)C)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc21
InChIInChI=1S/C27H28F3N7O3/c1-4-11-35-23-21(25(39)37(26(35)40)18-7-8-18)33-22(34-23)16-6-10-20(32-12-16)36(14-15(2)3)24(38)17-5-9-19(31-13-17)27(28,29)30/h5-6,9-10,12-13,15,18H,4,7-8,11,14H2,1-3H3,(H,33,34)
InChIKeyPSKHJRCOGMNTIJ-UHFFFAOYSA-N
XLogP4.41
TPSA118.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.56
LogP ≤ 54.41
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-(2-methylpropyl)-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-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 24781118) is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CC(C)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-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is PSKHJRCOGMNTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O3/c1-4-11-35-23-21(25(39)37(26(35)40)18-7-8-18)33-22(34-23)16-6-10-20(32-12-16)36(14-15(2)3)24(38)17-5-9-19(31-13-17)27(28,29)30/h5-6,9-10,12-13,15,18H,4,7-8,11,14H2,1-3H3,(H,33,34).
What are the key properties of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 555.56 g/mol, XLogP of 4.41, 8 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-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 24781118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).