(6-fluoro-3-pyridinyl) 5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-methylpent-4-ynoate

C22H20FN5O4 — CID 155016144

IUPAC(6-fluoro-3-pyridinyl) 5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-methylpent-4-ynoate
SMILESCC(CC#Cc1nc2c([nH]1)c(=O)n(C1CC1)c(=O)n2C1CC1)C(=O)Oc1ccc(F)nc1
InChIInChI=1S/C22H20FN5O4/c1-12(21(30)32-15-9-10-16(23)24-11-15)3-2-4-17-25-18-19(26-17)27(13-5-6-13)22(31)28(20(18)29)14-7-8-14/h9-14H,3,5-8H2,1H3,(H,25,26)
InChIKeyNEVWWJDWGDBMPW-UHFFFAOYSA-N
MW437.43 g/mol
LogP2.07
Rot. Bonds5

About (6-fluoro-3-pyridinyl) 5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-methylpent-4-ynoate

(6-fluoro-3-pyridinyl) 5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-methylpent-4-ynoate (PubChem CID 155016144) has the molecular formula C22H20FN5O4 and a molecular weight of 437.43 g/mol. Its IUPAC name is (6-fluoro-3-pyridinyl) 5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-methylpent-4-ynoate.

Molecular Properties

Compound Name(6-fluoro-3-pyridinyl) 5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-methylpent-4-ynoate
PubChem CID155016144
Molecular FormulaC22H20FN5O4
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC Name(6-fluoro-3-pyridinyl) 5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-methylpent-4-ynoate
SMILESCC(CC#Cc1nc2c([nH]1)c(=O)n(C1CC1)c(=O)n2C1CC1)C(=O)Oc1ccc(F)nc1
InChIInChI=1S/C22H20FN5O4/c1-12(21(30)32-15-9-10-16(23)24-11-15)3-2-4-17-25-18-19(26-17)27(13-5-6-13)22(31)28(20(18)29)14-7-8-14/h9-14H,3,5-8H2,1H3,(H,25,26)
InChIKeyNEVWWJDWGDBMPW-UHFFFAOYSA-N
XLogP2.07
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-3-pyridinyl) 5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-methylpent-4-ynoate?
The IUPAC name of (6-fluoro-3-pyridinyl) 5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-methylpent-4-ynoate (CID 155016144) is (6-fluoro-3-pyridinyl) 5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-methylpent-4-ynoate.
What is the SMILES notation for (6-fluoro-3-pyridinyl) 5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-methylpent-4-ynoate?
The canonical SMILES for (6-fluoro-3-pyridinyl) 5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-methylpent-4-ynoate is CC(CC#Cc1nc2c([nH]1)c(=O)n(C1CC1)c(=O)n2C1CC1)C(=O)Oc1ccc(F)nc1.
What is the InChIKey of (6-fluoro-3-pyridinyl) 5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-methylpent-4-ynoate?
The InChIKey is NEVWWJDWGDBMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4/c1-12(21(30)32-15-9-10-16(23)24-11-15)3-2-4-17-25-18-19(26-17)27(13-5-6-13)22(31)28(20(18)29)14-7-8-14/h9-14H,3,5-8H2,1H3,(H,25,26).
What are the key properties of (6-fluoro-3-pyridinyl) 5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-methylpent-4-ynoate?
(6-fluoro-3-pyridinyl) 5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-methylpent-4-ynoate has a molecular weight of 437.43 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-3-pyridinyl) 5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-methylpent-4-ynoate is sourced from PubChem (CID 155016144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).