3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-b]pyridin-4-amine

C31H37N5O2 — CID 11620467

IUPAC3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-b]pyridin-4-amine
SMILESc1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3nccc(NCCN4CCNCC4)c23)cc1
InChIInChI=1S/C31H37N5O2/c1-2-6-24(7-3-1)28-29-27(33-16-21-36-19-14-32-15-20-36)12-13-34-31(29)38-30(28)25-8-10-26(11-9-25)37-23-22-35-17-4-5-18-35/h1-3,6-13,32H,4-5,14-23H2,(H,33,34)
InChIKeyJPVQIIJQJZQGID-UHFFFAOYSA-N
MW511.67 g/mol
LogP4.95
Rot. Bonds10

About 3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-b]pyridin-4-amine

3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-b]pyridin-4-amine (PubChem CID 11620467) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-b]pyridin-4-amine
PubChem CID11620467
Molecular FormulaC31H37N5O2
Molecular Weight511.67 g/mol
Exact Mass511.29
IUPAC Name3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-b]pyridin-4-amine
SMILESc1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3nccc(NCCN4CCNCC4)c23)cc1
InChIInChI=1S/C31H37N5O2/c1-2-6-24(7-3-1)28-29-27(33-16-21-36-19-14-32-15-20-36)12-13-34-31(29)38-30(28)25-8-10-26(11-9-25)37-23-22-35-17-4-5-18-35/h1-3,6-13,32H,4-5,14-23H2,(H,33,34)
InChIKeyJPVQIIJQJZQGID-UHFFFAOYSA-N
XLogP4.95
TPSA65.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-b]pyridin-4-amine?
The IUPAC name of 3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-b]pyridin-4-amine (CID 11620467) is 3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-b]pyridin-4-amine.
What is the SMILES notation for 3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-b]pyridin-4-amine?
The canonical SMILES for 3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-b]pyridin-4-amine is c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3nccc(NCCN4CCNCC4)c23)cc1.
What is the InChIKey of 3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-b]pyridin-4-amine?
The InChIKey is JPVQIIJQJZQGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-2-6-24(7-3-1)28-29-27(33-16-21-36-19-14-32-15-20-36)12-13-34-31(29)38-30(28)25-8-10-26(11-9-25)37-23-22-35-17-4-5-18-35/h1-3,6-13,32H,4-5,14-23H2,(H,33,34).
What are the key properties of 3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-b]pyridin-4-amine?
3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-b]pyridin-4-amine has a molecular weight of 511.67 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 11620467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).