8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,4-difluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione

C24H23F2N5O3 — CID 137419152

IUPAC8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,4-difluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)[nH]c(=O)c2c1nc(-c1cccnc1OCC1CC1)n2Cc1ccc(F)c(F)c1
InChIInChI=1S/C24H23F2N5O3/c1-13(2)31-21-19(22(32)29-24(31)33)30(11-15-7-8-17(25)18(26)10-15)20(28-21)16-4-3-9-27-23(16)34-12-14-5-6-14/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,29,32,33)
InChIKeyKXZCBPNWODVYDX-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.64
Rot. Bonds7

About 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,4-difluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione

8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,4-difluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione (PubChem CID 137419152) has the molecular formula C24H23F2N5O3 and a molecular weight of 467.48 g/mol. Its IUPAC name is 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,4-difluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,4-difluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione
PubChem CID137419152
Molecular FormulaC24H23F2N5O3
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,4-difluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)[nH]c(=O)c2c1nc(-c1cccnc1OCC1CC1)n2Cc1ccc(F)c(F)c1
InChIInChI=1S/C24H23F2N5O3/c1-13(2)31-21-19(22(32)29-24(31)33)30(11-15-7-8-17(25)18(26)10-15)20(28-21)16-4-3-9-27-23(16)34-12-14-5-6-14/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,29,32,33)
InChIKeyKXZCBPNWODVYDX-UHFFFAOYSA-N
XLogP3.64
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,4-difluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione?
The IUPAC name of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,4-difluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione (CID 137419152) is 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,4-difluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,4-difluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,4-difluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione is CC(C)n1c(=O)[nH]c(=O)c2c1nc(-c1cccnc1OCC1CC1)n2Cc1ccc(F)c(F)c1.
What is the InChIKey of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,4-difluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione?
The InChIKey is KXZCBPNWODVYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3/c1-13(2)31-21-19(22(32)29-24(31)33)30(11-15-7-8-17(25)18(26)10-15)20(28-21)16-4-3-9-27-23(16)34-12-14-5-6-14/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,29,32,33).
What are the key properties of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,4-difluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione?
8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,4-difluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione has a molecular weight of 467.48 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,4-difluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 137419152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).