5-phenyl-N-(2-piperazin-1-ylethyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine

C30H36N6O2 — CID 11684933

IUPAC5-phenyl-N-(2-piperazin-1-ylethyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine
SMILESc1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3ncnc(NCCN4CCNCC4)c23)cc1
InChIInChI=1S/C30H36N6O2/c1-2-6-23(7-3-1)26-27-29(32-14-19-36-17-12-31-13-18-36)33-22-34-30(27)38-28(26)24-8-10-25(11-9-24)37-21-20-35-15-4-5-16-35/h1-3,6-11,22,31H,4-5,12-21H2,(H,32,33,34)
InChIKeyDMZTWOCJNVKCBW-UHFFFAOYSA-N
MW512.66 g/mol
LogP4.35
Rot. Bonds10

About 5-phenyl-N-(2-piperazin-1-ylethyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine

5-phenyl-N-(2-piperazin-1-ylethyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine (PubChem CID 11684933) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 5-phenyl-N-(2-piperazin-1-ylethyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-phenyl-N-(2-piperazin-1-ylethyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine
PubChem CID11684933
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Name5-phenyl-N-(2-piperazin-1-ylethyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine
SMILESc1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3ncnc(NCCN4CCNCC4)c23)cc1
InChIInChI=1S/C30H36N6O2/c1-2-6-23(7-3-1)26-27-29(32-14-19-36-17-12-31-13-18-36)33-22-34-30(27)38-28(26)24-8-10-25(11-9-24)37-21-20-35-15-4-5-16-35/h1-3,6-11,22,31H,4-5,12-21H2,(H,32,33,34)
InChIKeyDMZTWOCJNVKCBW-UHFFFAOYSA-N
XLogP4.35
TPSA78.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-N-(2-piperazin-1-ylethyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-phenyl-N-(2-piperazin-1-ylethyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine (CID 11684933) is 5-phenyl-N-(2-piperazin-1-ylethyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-phenyl-N-(2-piperazin-1-ylethyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-phenyl-N-(2-piperazin-1-ylethyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine is c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3ncnc(NCCN4CCNCC4)c23)cc1.
What is the InChIKey of 5-phenyl-N-(2-piperazin-1-ylethyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine?
The InChIKey is DMZTWOCJNVKCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-2-6-23(7-3-1)26-27-29(32-14-19-36-17-12-31-13-18-36)33-22-34-30(27)38-28(26)24-8-10-25(11-9-24)37-21-20-35-15-4-5-16-35/h1-3,6-11,22,31H,4-5,12-21H2,(H,32,33,34).
What are the key properties of 5-phenyl-N-(2-piperazin-1-ylethyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine?
5-phenyl-N-(2-piperazin-1-ylethyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine has a molecular weight of 512.66 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-N-(2-piperazin-1-ylethyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 11684933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).