6-[4-[2-[2-[(4-fluorophenyl)methyl]-1,3-dioxolan-2-yl]ethyl]piperazin-1-yl]pyridine-2,3-diamine

C21H28FN5O2 — CID 57280318

IUPAC6-[4-[2-[2-[(4-fluorophenyl)methyl]-1,3-dioxolan-2-yl]ethyl]piperazin-1-yl]pyridine-2,3-diamine
SMILESNc1ccc(N2CCN(CCC3(Cc4ccc(F)cc4)OCCO3)CC2)nc1N
InChIInChI=1S/C21H28FN5O2/c22-17-3-1-16(2-4-17)15-21(28-13-14-29-21)7-8-26-9-11-27(12-10-26)19-6-5-18(23)20(24)25-19/h1-6H,7-15,23H2,(H2,24,25)
InChIKeyHUYPKNJBFBTWTC-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.88
Rot. Bonds6

About 6-[4-[2-[2-[(4-fluorophenyl)methyl]-1,3-dioxolan-2-yl]ethyl]piperazin-1-yl]pyridine-2,3-diamine

6-[4-[2-[2-[(4-fluorophenyl)methyl]-1,3-dioxolan-2-yl]ethyl]piperazin-1-yl]pyridine-2,3-diamine (PubChem CID 57280318) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 6-[4-[2-[2-[(4-fluorophenyl)methyl]-1,3-dioxolan-2-yl]ethyl]piperazin-1-yl]pyridine-2,3-diamine.

Molecular Properties

Compound Name6-[4-[2-[2-[(4-fluorophenyl)methyl]-1,3-dioxolan-2-yl]ethyl]piperazin-1-yl]pyridine-2,3-diamine
PubChem CID57280318
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name6-[4-[2-[2-[(4-fluorophenyl)methyl]-1,3-dioxolan-2-yl]ethyl]piperazin-1-yl]pyridine-2,3-diamine
SMILESNc1ccc(N2CCN(CCC3(Cc4ccc(F)cc4)OCCO3)CC2)nc1N
InChIInChI=1S/C21H28FN5O2/c22-17-3-1-16(2-4-17)15-21(28-13-14-29-21)7-8-26-9-11-27(12-10-26)19-6-5-18(23)20(24)25-19/h1-6H,7-15,23H2,(H2,24,25)
InChIKeyHUYPKNJBFBTWTC-UHFFFAOYSA-N
XLogP1.88
TPSA89.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[2-[(4-fluorophenyl)methyl]-1,3-dioxolan-2-yl]ethyl]piperazin-1-yl]pyridine-2,3-diamine?
The IUPAC name of 6-[4-[2-[2-[(4-fluorophenyl)methyl]-1,3-dioxolan-2-yl]ethyl]piperazin-1-yl]pyridine-2,3-diamine (CID 57280318) is 6-[4-[2-[2-[(4-fluorophenyl)methyl]-1,3-dioxolan-2-yl]ethyl]piperazin-1-yl]pyridine-2,3-diamine.
What is the SMILES notation for 6-[4-[2-[2-[(4-fluorophenyl)methyl]-1,3-dioxolan-2-yl]ethyl]piperazin-1-yl]pyridine-2,3-diamine?
The canonical SMILES for 6-[4-[2-[2-[(4-fluorophenyl)methyl]-1,3-dioxolan-2-yl]ethyl]piperazin-1-yl]pyridine-2,3-diamine is Nc1ccc(N2CCN(CCC3(Cc4ccc(F)cc4)OCCO3)CC2)nc1N.
What is the InChIKey of 6-[4-[2-[2-[(4-fluorophenyl)methyl]-1,3-dioxolan-2-yl]ethyl]piperazin-1-yl]pyridine-2,3-diamine?
The InChIKey is HUYPKNJBFBTWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c22-17-3-1-16(2-4-17)15-21(28-13-14-29-21)7-8-26-9-11-27(12-10-26)19-6-5-18(23)20(24)25-19/h1-6H,7-15,23H2,(H2,24,25).
What are the key properties of 6-[4-[2-[2-[(4-fluorophenyl)methyl]-1,3-dioxolan-2-yl]ethyl]piperazin-1-yl]pyridine-2,3-diamine?
6-[4-[2-[2-[(4-fluorophenyl)methyl]-1,3-dioxolan-2-yl]ethyl]piperazin-1-yl]pyridine-2,3-diamine has a molecular weight of 401.49 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[2-[(4-fluorophenyl)methyl]-1,3-dioxolan-2-yl]ethyl]piperazin-1-yl]pyridine-2,3-diamine is sourced from PubChem (CID 57280318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).