3-butyl-8-[3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione

C27H35N5O4 — CID 112802766

IUPAC3-butyl-8-[3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CC=C(c3ccc(O)cc3)CC1)n2CC(C)C
InChIInChI=1S/C27H35N5O4/c1-4-5-14-31-25-24(26(35)29-27(31)36)32(17-18(2)3)22(28-25)10-11-23(34)30-15-12-20(13-16-30)19-6-8-21(33)9-7-19/h6-9,12,18,33H,4-5,10-11,13-17H2,1-3H3,(H,29,35,36)
InChIKeyHLVFNGNGOVNEKV-UHFFFAOYSA-N
MW493.61 g/mol
LogP3.30
Rot. Bonds9

About 3-butyl-8-[3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione

3-butyl-8-[3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione (PubChem CID 112802766) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-butyl-8-[3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione
PubChem CID112802766
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name3-butyl-8-[3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CC=C(c3ccc(O)cc3)CC1)n2CC(C)C
InChIInChI=1S/C27H35N5O4/c1-4-5-14-31-25-24(26(35)29-27(31)36)32(17-18(2)3)22(28-25)10-11-23(34)30-15-12-20(13-16-30)19-6-8-21(33)9-7-19/h6-9,12,18,33H,4-5,10-11,13-17H2,1-3H3,(H,29,35,36)
InChIKeyHLVFNGNGOVNEKV-UHFFFAOYSA-N
XLogP3.30
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 3-butyl-8-[3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione (CID 112802766) is 3-butyl-8-[3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 3-butyl-8-[3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CC=C(c3ccc(O)cc3)CC1)n2CC(C)C.
What is the InChIKey of 3-butyl-8-[3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione?
The InChIKey is HLVFNGNGOVNEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-4-5-14-31-25-24(26(35)29-27(31)36)32(17-18(2)3)22(28-25)10-11-23(34)30-15-12-20(13-16-30)19-6-8-21(33)9-7-19/h6-9,12,18,33H,4-5,10-11,13-17H2,1-3H3,(H,29,35,36).
What are the key properties of 3-butyl-8-[3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione?
3-butyl-8-[3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione has a molecular weight of 493.61 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 112802766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).