3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]furo[2,3-b]pyridin-4-amine

C32H40N6O — CID 11584482

IUPAC3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]furo[2,3-b]pyridin-4-amine
SMILESCC(C)N1CCN(c2ccc(-c3oc4nccc(NCCN5CCNCC5)c4c3-c3ccccc3)cc2)CC1
InChIInChI=1S/C32H40N6O/c1-24(2)37-20-22-38(23-21-37)27-10-8-26(9-11-27)31-29(25-6-4-3-5-7-25)30-28(12-13-35-32(30)39-31)34-16-19-36-17-14-33-15-18-36/h3-13,24,33H,14-23H2,1-2H3,(H,34,35)
InChIKeyONFNPTFHTLRXQO-UHFFFAOYSA-N
MW524.71 g/mol
LogP5.01
Rot. Bonds8

About 3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]furo[2,3-b]pyridin-4-amine

3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]furo[2,3-b]pyridin-4-amine (PubChem CID 11584482) has the molecular formula C32H40N6O and a molecular weight of 524.71 g/mol. Its IUPAC name is 3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]furo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]furo[2,3-b]pyridin-4-amine
PubChem CID11584482
Molecular FormulaC32H40N6O
Molecular Weight524.71 g/mol
Exact Mass524.33
IUPAC Name3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]furo[2,3-b]pyridin-4-amine
SMILESCC(C)N1CCN(c2ccc(-c3oc4nccc(NCCN5CCNCC5)c4c3-c3ccccc3)cc2)CC1
InChIInChI=1S/C32H40N6O/c1-24(2)37-20-22-38(23-21-37)27-10-8-26(9-11-27)31-29(25-6-4-3-5-7-25)30-28(12-13-35-32(30)39-31)34-16-19-36-17-14-33-15-18-36/h3-13,24,33H,14-23H2,1-2H3,(H,34,35)
InChIKeyONFNPTFHTLRXQO-UHFFFAOYSA-N
XLogP5.01
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 55.01
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-(4-propan-2-ylpiperazin-1-yl)phenyl]furo[2,3-b]pyridin-4-amine?
The IUPAC name of 3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]furo[2,3-b]pyridin-4-amine (CID 11584482) is 3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]furo[2,3-b]pyridin-4-amine.
What is the SMILES notation for 3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]furo[2,3-b]pyridin-4-amine?
The canonical SMILES for 3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]furo[2,3-b]pyridin-4-amine is CC(C)N1CCN(c2ccc(-c3oc4nccc(NCCN5CCNCC5)c4c3-c3ccccc3)cc2)CC1.
What is the InChIKey of 3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]furo[2,3-b]pyridin-4-amine?
The InChIKey is ONFNPTFHTLRXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O/c1-24(2)37-20-22-38(23-21-37)27-10-8-26(9-11-27)31-29(25-6-4-3-5-7-25)30-28(12-13-35-32(30)39-31)34-16-19-36-17-14-33-15-18-36/h3-13,24,33H,14-23H2,1-2H3,(H,34,35).
What are the key properties of 3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]furo[2,3-b]pyridin-4-amine?
3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]furo[2,3-b]pyridin-4-amine has a molecular weight of 524.71 g/mol, XLogP of 5.01, 8 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-(4-propan-2-ylpiperazin-1-yl)phenyl]furo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 11584482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).