8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

C28H30F3N5O4 — CID 137419019

IUPAC8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccnc1OCC1CC1)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H30F3N5O4/c1-17(2)36-24-22(26(38)34(27(36)39)13-4-14-37)35(15-18-8-10-20(11-9-18)28(29,30)31)23(33-24)21-5-3-12-32-25(21)40-16-19-6-7-19/h3,5,8-12,17,19,37H,4,6-7,13-16H2,1-2H3
InChIKeyLXFRJYSKAMYIHV-UHFFFAOYSA-N
MW557.57 g/mol
LogP4.24
Rot. Bonds10

About 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (PubChem CID 137419019) has the molecular formula C28H30F3N5O4 and a molecular weight of 557.57 g/mol. Its IUPAC name is 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
PubChem CID137419019
Molecular FormulaC28H30F3N5O4
Molecular Weight557.57 g/mol
Exact Mass557.22
IUPAC Name8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccnc1OCC1CC1)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H30F3N5O4/c1-17(2)36-24-22(26(38)34(27(36)39)13-4-14-37)35(15-18-8-10-20(11-9-18)28(29,30)31)23(33-24)21-5-3-12-32-25(21)40-16-19-6-7-19/h3,5,8-12,17,19,37H,4,6-7,13-16H2,1-2H3
InChIKeyLXFRJYSKAMYIHV-UHFFFAOYSA-N
XLogP4.24
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (CID 137419019) is 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is CC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccnc1OCC1CC1)n2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The InChIKey is LXFRJYSKAMYIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O4/c1-17(2)36-24-22(26(38)34(27(36)39)13-4-14-37)35(15-18-8-10-20(11-9-18)28(29,30)31)23(33-24)21-5-3-12-32-25(21)40-16-19-6-7-19/h3,5,8-12,17,19,37H,4,6-7,13-16H2,1-2H3.
What are the key properties of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione has a molecular weight of 557.57 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 137419019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).