3-[1-[6-chloro-2-(5-methylfuran-2-yl)-7H-purin-8-yl]piperidin-3-yl]propanamide

C18H21ClN6O2 — CID 169004343

IUPAC3-[1-[6-chloro-2-(5-methylfuran-2-yl)-7H-purin-8-yl]piperidin-3-yl]propanamide
SMILESCc1ccc(-c2nc(Cl)c3[nH]c(N4CCCC(CCC(N)=O)C4)nc3n2)o1
InChIInChI=1S/C18H21ClN6O2/c1-10-4-6-12(27-10)16-22-15(19)14-17(23-16)24-18(21-14)25-8-2-3-11(9-25)5-7-13(20)26/h4,6,11H,2-3,5,7-9H2,1H3,(H2,20,26)(H,21,22,23,24)
InChIKeyUDEQDNUEYQDPDN-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.06
Rot. Bonds5

About 3-[1-[6-chloro-2-(5-methylfuran-2-yl)-7H-purin-8-yl]piperidin-3-yl]propanamide

3-[1-[6-chloro-2-(5-methylfuran-2-yl)-7H-purin-8-yl]piperidin-3-yl]propanamide (PubChem CID 169004343) has the molecular formula C18H21ClN6O2 and a molecular weight of 388.86 g/mol. Its IUPAC name is 3-[1-[6-chloro-2-(5-methylfuran-2-yl)-7H-purin-8-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3-[1-[6-chloro-2-(5-methylfuran-2-yl)-7H-purin-8-yl]piperidin-3-yl]propanamide
PubChem CID169004343
Molecular FormulaC18H21ClN6O2
Molecular Weight388.86 g/mol
Exact Mass388.14
IUPAC Name3-[1-[6-chloro-2-(5-methylfuran-2-yl)-7H-purin-8-yl]piperidin-3-yl]propanamide
SMILESCc1ccc(-c2nc(Cl)c3[nH]c(N4CCCC(CCC(N)=O)C4)nc3n2)o1
InChIInChI=1S/C18H21ClN6O2/c1-10-4-6-12(27-10)16-22-15(19)14-17(23-16)24-18(21-14)25-8-2-3-11(9-25)5-7-13(20)26/h4,6,11H,2-3,5,7-9H2,1H3,(H2,20,26)(H,21,22,23,24)
InChIKeyUDEQDNUEYQDPDN-UHFFFAOYSA-N
XLogP3.06
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-chloro-2-(5-methylfuran-2-yl)-7H-purin-8-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3-[1-[6-chloro-2-(5-methylfuran-2-yl)-7H-purin-8-yl]piperidin-3-yl]propanamide (CID 169004343) is 3-[1-[6-chloro-2-(5-methylfuran-2-yl)-7H-purin-8-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3-[1-[6-chloro-2-(5-methylfuran-2-yl)-7H-purin-8-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3-[1-[6-chloro-2-(5-methylfuran-2-yl)-7H-purin-8-yl]piperidin-3-yl]propanamide is Cc1ccc(-c2nc(Cl)c3[nH]c(N4CCCC(CCC(N)=O)C4)nc3n2)o1.
What is the InChIKey of 3-[1-[6-chloro-2-(5-methylfuran-2-yl)-7H-purin-8-yl]piperidin-3-yl]propanamide?
The InChIKey is UDEQDNUEYQDPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O2/c1-10-4-6-12(27-10)16-22-15(19)14-17(23-16)24-18(21-14)25-8-2-3-11(9-25)5-7-13(20)26/h4,6,11H,2-3,5,7-9H2,1H3,(H2,20,26)(H,21,22,23,24).
What are the key properties of 3-[1-[6-chloro-2-(5-methylfuran-2-yl)-7H-purin-8-yl]piperidin-3-yl]propanamide?
3-[1-[6-chloro-2-(5-methylfuran-2-yl)-7H-purin-8-yl]piperidin-3-yl]propanamide has a molecular weight of 388.86 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-chloro-2-(5-methylfuran-2-yl)-7H-purin-8-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 169004343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).