N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide

C30H33F3N8O4 — CID 42641948

IUPACN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCCN4CCOCC4)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc21
InChIInChI=1S/C30H33F3N8O4/c1-2-10-40-26-24(28(43)41(29(40)44)21-6-7-21)36-25(37-26)19-5-9-23(35-17-19)39(12-3-11-38-13-15-45-16-14-38)27(42)20-4-8-22(34-18-20)30(31,32)33/h4-5,8-9,17-18,21H,2-3,6-7,10-16H2,1H3,(H,36,37)
InChIKeyRKNDKOOWWLFEKJ-UHFFFAOYSA-N
MW626.64 g/mol
LogP3.48
Rot. Bonds10

About N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide

N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 42641948) has the molecular formula C30H33F3N8O4 and a molecular weight of 626.64 g/mol. Its IUPAC name is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID42641948
Molecular FormulaC30H33F3N8O4
Molecular Weight626.64 g/mol
Exact Mass626.26
IUPAC NameN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCCN4CCOCC4)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc21
InChIInChI=1S/C30H33F3N8O4/c1-2-10-40-26-24(28(43)41(29(40)44)21-6-7-21)36-25(37-26)19-5-9-23(35-17-19)39(12-3-11-38-13-15-45-16-14-38)27(42)20-4-8-22(34-18-20)30(31,32)33/h4-5,8-9,17-18,21H,2-3,6-7,10-16H2,1H3,(H,36,37)
InChIKeyRKNDKOOWWLFEKJ-UHFFFAOYSA-N
XLogP3.48
TPSA131.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.64
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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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-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 42641948) is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCCN4CCOCC4)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-(3-morpholin-4-ylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is RKNDKOOWWLFEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O4/c1-2-10-40-26-24(28(43)41(29(40)44)21-6-7-21)36-25(37-26)19-5-9-23(35-17-19)39(12-3-11-38-13-15-45-16-14-38)27(42)20-4-8-22(34-18-20)30(31,32)33/h4-5,8-9,17-18,21H,2-3,6-7,10-16H2,1H3,(H,36,37).
What are the key properties of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 626.64 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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-(3-morpholin-4-ylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 42641948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).