1-cyclopropyl-8-[6-[4-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-3-propyl-7H-purine-2,6-dione

C26H24FN7O2 — CID 70990236

IUPAC1-cyclopropyl-8-[6-[4-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(-c5ccc(CF)cc5)cn4)nc3)nc21
InChIInChI=1S/C26H24FN7O2/c1-2-11-32-24-22(25(35)34(26(32)36)20-8-9-20)30-23(31-24)18-7-10-21(28-13-18)33-15-19(14-29-33)17-5-3-16(12-27)4-6-17/h3-7,10,13-15,20H,2,8-9,11-12H2,1H3,(H,30,31)
InChIKeyWZRSLCUSLVTLDR-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.02
Rot. Bonds7

About 1-cyclopropyl-8-[6-[4-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-3-propyl-7H-purine-2,6-dione

1-cyclopropyl-8-[6-[4-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-3-propyl-7H-purine-2,6-dione (PubChem CID 70990236) has the molecular formula C26H24FN7O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is 1-cyclopropyl-8-[6-[4-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-3-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-cyclopropyl-8-[6-[4-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-3-propyl-7H-purine-2,6-dione
PubChem CID70990236
Molecular FormulaC26H24FN7O2
Molecular Weight485.52 g/mol
Exact Mass485.20
IUPAC Name1-cyclopropyl-8-[6-[4-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(-c5ccc(CF)cc5)cn4)nc3)nc21
InChIInChI=1S/C26H24FN7O2/c1-2-11-32-24-22(25(35)34(26(32)36)20-8-9-20)30-23(31-24)18-7-10-21(28-13-18)33-15-19(14-29-33)17-5-3-16(12-27)4-6-17/h3-7,10,13-15,20H,2,8-9,11-12H2,1H3,(H,30,31)
InChIKeyWZRSLCUSLVTLDR-UHFFFAOYSA-N
XLogP4.02
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-8-[6-[4-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-3-propyl-7H-purine-2,6-dione?
The IUPAC name of 1-cyclopropyl-8-[6-[4-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-3-propyl-7H-purine-2,6-dione (CID 70990236) is 1-cyclopropyl-8-[6-[4-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-3-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-cyclopropyl-8-[6-[4-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-3-propyl-7H-purine-2,6-dione?
The canonical SMILES for 1-cyclopropyl-8-[6-[4-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-3-propyl-7H-purine-2,6-dione is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(-c5ccc(CF)cc5)cn4)nc3)nc21.
What is the InChIKey of 1-cyclopropyl-8-[6-[4-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-3-propyl-7H-purine-2,6-dione?
The InChIKey is WZRSLCUSLVTLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O2/c1-2-11-32-24-22(25(35)34(26(32)36)20-8-9-20)30-23(31-24)18-7-10-21(28-13-18)33-15-19(14-29-33)17-5-3-16(12-27)4-6-17/h3-7,10,13-15,20H,2,8-9,11-12H2,1H3,(H,30,31).
What are the key properties of 1-cyclopropyl-8-[6-[4-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-3-propyl-7H-purine-2,6-dione?
1-cyclopropyl-8-[6-[4-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-3-propyl-7H-purine-2,6-dione has a molecular weight of 485.52 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-8-[6-[4-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 70990236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).