8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-(3-piperidin-4-ylpropyl)purin-6-amine

C24H29N7OS — CID 142747795

IUPAC8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-(3-piperidin-4-ylpropyl)purin-6-amine
SMILESCOc1ccc(-c2cc[nH]c2)c(Sc2nc3c(N)ncnc3n2CCCC2CCNCC2)c1
InChIInChI=1S/C24H29N7OS/c1-32-18-4-5-19(17-8-11-27-14-17)20(13-18)33-24-30-21-22(25)28-15-29-23(21)31(24)12-2-3-16-6-9-26-10-7-16/h4-5,8,11,13-16,26-27H,2-3,6-7,9-10,12H2,1H3,(H2,25,28,29)
InChIKeyPPAZSUFBVSCZLI-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.34
Rot. Bonds8

About 8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-(3-piperidin-4-ylpropyl)purin-6-amine

8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-(3-piperidin-4-ylpropyl)purin-6-amine (PubChem CID 142747795) has the molecular formula C24H29N7OS and a molecular weight of 463.61 g/mol. Its IUPAC name is 8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-(3-piperidin-4-ylpropyl)purin-6-amine.

Molecular Properties

Compound Name8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-(3-piperidin-4-ylpropyl)purin-6-amine
PubChem CID142747795
Molecular FormulaC24H29N7OS
Molecular Weight463.61 g/mol
Exact Mass463.22
IUPAC Name8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-(3-piperidin-4-ylpropyl)purin-6-amine
SMILESCOc1ccc(-c2cc[nH]c2)c(Sc2nc3c(N)ncnc3n2CCCC2CCNCC2)c1
InChIInChI=1S/C24H29N7OS/c1-32-18-4-5-19(17-8-11-27-14-17)20(13-18)33-24-30-21-22(25)28-15-29-23(21)31(24)12-2-3-16-6-9-26-10-7-16/h4-5,8,11,13-16,26-27H,2-3,6-7,9-10,12H2,1H3,(H2,25,28,29)
InChIKeyPPAZSUFBVSCZLI-UHFFFAOYSA-N
XLogP4.34
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-(3-piperidin-4-ylpropyl)purin-6-amine?
The IUPAC name of 8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-(3-piperidin-4-ylpropyl)purin-6-amine (CID 142747795) is 8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-(3-piperidin-4-ylpropyl)purin-6-amine.
What is the SMILES notation for 8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-(3-piperidin-4-ylpropyl)purin-6-amine?
The canonical SMILES for 8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-(3-piperidin-4-ylpropyl)purin-6-amine is COc1ccc(-c2cc[nH]c2)c(Sc2nc3c(N)ncnc3n2CCCC2CCNCC2)c1.
What is the InChIKey of 8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-(3-piperidin-4-ylpropyl)purin-6-amine?
The InChIKey is PPAZSUFBVSCZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7OS/c1-32-18-4-5-19(17-8-11-27-14-17)20(13-18)33-24-30-21-22(25)28-15-29-23(21)31(24)12-2-3-16-6-9-26-10-7-16/h4-5,8,11,13-16,26-27H,2-3,6-7,9-10,12H2,1H3,(H2,25,28,29).
What are the key properties of 8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-(3-piperidin-4-ylpropyl)purin-6-amine?
8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-(3-piperidin-4-ylpropyl)purin-6-amine has a molecular weight of 463.61 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-(3-piperidin-4-ylpropyl)purin-6-amine is sourced from PubChem (CID 142747795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).