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

C28H31FN8O4 — CID 24780961

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCN4CCOCC4)C(=O)c4ccc(F)nc4)nc3)nc21
InChIInChI=1S/C28H31FN8O4/c1-2-9-36-25-23(27(39)37(28(36)40)20-5-6-20)32-24(33-25)18-4-8-22(31-16-18)35(11-10-34-12-14-41-15-13-34)26(38)19-3-7-21(29)30-17-19/h3-4,7-8,16-17,20H,2,5-6,9-15H2,1H3,(H,32,33)
InChIKeyKDGNMPXFLDOSCJ-UHFFFAOYSA-N
MW562.61 g/mol
LogP2.21
Rot. Bonds9

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

N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide (PubChem CID 24780961) has the molecular formula C28H31FN8O4 and a molecular weight of 562.61 g/mol. Its IUPAC name is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
PubChem CID24780961
Molecular FormulaC28H31FN8O4
Molecular Weight562.61 g/mol
Exact Mass562.25
IUPAC NameN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCN4CCOCC4)C(=O)c4ccc(F)nc4)nc3)nc21
InChIInChI=1S/C28H31FN8O4/c1-2-9-36-25-23(27(39)37(28(36)40)20-5-6-20)32-24(33-25)18-4-8-22(31-16-18)35(11-10-34-12-14-41-15-13-34)26(38)19-3-7-21(29)30-17-19/h3-4,7-8,16-17,20H,2,5-6,9-15H2,1H3,(H,32,33)
InChIKeyKDGNMPXFLDOSCJ-UHFFFAOYSA-N
XLogP2.21
TPSA131.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-morpholin-4-ylethyl)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]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide (CID 24780961) is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCN4CCOCC4)C(=O)c4ccc(F)nc4)nc3)nc21.
What is the InChIKey of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?
The InChIKey is KDGNMPXFLDOSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O4/c1-2-9-36-25-23(27(39)37(28(36)40)20-5-6-20)32-24(33-25)18-4-8-22(31-16-18)35(11-10-34-12-14-41-15-13-34)26(38)19-3-7-21(29)30-17-19/h3-4,7-8,16-17,20H,2,5-6,9-15H2,1H3,(H,32,33).
What are the key properties of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?
N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide has a molecular weight of 562.61 g/mol, XLogP of 2.21, 9 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]-6-fluoro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 24780961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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