5-[6-[6-anilino-9-[3-(propan-2-ylamino)propyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]furan-2-carbaldehyde

C29H28N6O4S — CID 87275037

IUPAC5-[6-[6-anilino-9-[3-(propan-2-ylamino)propyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]furan-2-carbaldehyde
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2-c2ccc(C=O)o2)OCO3)nc2c(Nc3ccccc3)ncnc21
InChIInChI=1S/C29H28N6O4S/c1-18(2)30-11-6-12-35-28-26(27(31-16-32-28)33-19-7-4-3-5-8-19)34-29(35)40-25-14-24-23(37-17-38-24)13-21(25)22-10-9-20(15-36)39-22/h3-5,7-10,13-16,18,30H,6,11-12,17H2,1-2H3,(H,31,32,33)
InChIKeyFORVRWMGKSIEFJ-UHFFFAOYSA-N
MW556.65 g/mol
LogP5.91
Rot. Bonds11

About 5-[6-[6-anilino-9-[3-(propan-2-ylamino)propyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]furan-2-carbaldehyde

5-[6-[6-anilino-9-[3-(propan-2-ylamino)propyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]furan-2-carbaldehyde (PubChem CID 87275037) has the molecular formula C29H28N6O4S and a molecular weight of 556.65 g/mol. Its IUPAC name is 5-[6-[6-anilino-9-[3-(propan-2-ylamino)propyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[6-[6-anilino-9-[3-(propan-2-ylamino)propyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]furan-2-carbaldehyde
PubChem CID87275037
Molecular FormulaC29H28N6O4S
Molecular Weight556.65 g/mol
Exact Mass556.19
IUPAC Name5-[6-[6-anilino-9-[3-(propan-2-ylamino)propyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]furan-2-carbaldehyde
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2-c2ccc(C=O)o2)OCO3)nc2c(Nc3ccccc3)ncnc21
InChIInChI=1S/C29H28N6O4S/c1-18(2)30-11-6-12-35-28-26(27(31-16-32-28)33-19-7-4-3-5-8-19)34-29(35)40-25-14-24-23(37-17-38-24)13-21(25)22-10-9-20(15-36)39-22/h3-5,7-10,13-16,18,30H,6,11-12,17H2,1-2H3,(H,31,32,33)
InChIKeyFORVRWMGKSIEFJ-UHFFFAOYSA-N
XLogP5.91
TPSA116.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[6-[[6-Amino-2-fluoro-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]methyl]-1,3-benzodioxol-5-yl]furan-2-carbaldehyde
CID 87274776
1-[6-[4-Amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]ethanone
CID 25074286
8-[[6-(5-Methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 51347490
8-[[6-[5-(Aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 51347633
9-[2-(2,2-Dimethylpropylamino)ethyl]-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
CID 51347634
8-[[6-[5-(Aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine
CID 51347635
5-[6-Amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide
CID 51347636
1-[3-[2-[6-Amino-8-[[7-[5-(aminomethyl)furan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 51348673
5-[6-Amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide
CID 51348674
1-[3-[6-Amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one
CID 51348675
1-[6-Amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol
CID 51348676
Tert-butyl 4-[2-[6-amino-8-[(6-ethoxycarbonyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate
CID 59581007

Frequently Asked Questions

What is the IUPAC name of 5-[6-[6-anilino-9-[3-(propan-2-ylamino)propyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]furan-2-carbaldehyde?
The IUPAC name of 5-[6-[6-anilino-9-[3-(propan-2-ylamino)propyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]furan-2-carbaldehyde (CID 87275037) is 5-[6-[6-anilino-9-[3-(propan-2-ylamino)propyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[6-[6-anilino-9-[3-(propan-2-ylamino)propyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]furan-2-carbaldehyde?
The canonical SMILES for 5-[6-[6-anilino-9-[3-(propan-2-ylamino)propyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]furan-2-carbaldehyde is CC(C)NCCCn1c(Sc2cc3c(cc2-c2ccc(C=O)o2)OCO3)nc2c(Nc3ccccc3)ncnc21.
What is the InChIKey of 5-[6-[6-anilino-9-[3-(propan-2-ylamino)propyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]furan-2-carbaldehyde?
The InChIKey is FORVRWMGKSIEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4S/c1-18(2)30-11-6-12-35-28-26(27(31-16-32-28)33-19-7-4-3-5-8-19)34-29(35)40-25-14-24-23(37-17-38-24)13-21(25)22-10-9-20(15-36)39-22/h3-5,7-10,13-16,18,30H,6,11-12,17H2,1-2H3,(H,31,32,33).
What are the key properties of 5-[6-[6-anilino-9-[3-(propan-2-ylamino)propyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]furan-2-carbaldehyde?
5-[6-[6-anilino-9-[3-(propan-2-ylamino)propyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]furan-2-carbaldehyde has a molecular weight of 556.65 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[6-anilino-9-[3-(propan-2-ylamino)propyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]furan-2-carbaldehyde is sourced from PubChem (CID 87275037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).