2-[[6-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-methylamino]acetonitrile

C21H30N6O — CID 57421117

IUPAC2-[[6-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-methylamino]acetonitrile
SMILESCN(CC#N)c1ccc2c(n1)CCN(CC(=O)N1CCN(C3CCC3)CC1)C2
InChIInChI=1S/C21H30N6O/c1-24(10-8-22)20-6-5-17-15-25(9-7-19(17)23-20)16-21(28)27-13-11-26(12-14-27)18-3-2-4-18/h5-6,18H,2-4,7,9-16H2,1H3
InChIKeyPIPHLGJLVPDRFU-UHFFFAOYSA-N
MW382.51 g/mol
LogP1.10
Rot. Bonds5

About 2-[[6-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-methylamino]acetonitrile

2-[[6-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-methylamino]acetonitrile (PubChem CID 57421117) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-[[6-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[6-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-methylamino]acetonitrile
PubChem CID57421117
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name2-[[6-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-methylamino]acetonitrile
SMILESCN(CC#N)c1ccc2c(n1)CCN(CC(=O)N1CCN(C3CCC3)CC1)C2
InChIInChI=1S/C21H30N6O/c1-24(10-8-22)20-6-5-17-15-25(9-7-19(17)23-20)16-21(28)27-13-11-26(12-14-27)18-3-2-4-18/h5-6,18H,2-4,7,9-16H2,1H3
InChIKeyPIPHLGJLVPDRFU-UHFFFAOYSA-N
XLogP1.10
TPSA66.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-methylamino]acetonitrile?
The IUPAC name of 2-[[6-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-methylamino]acetonitrile (CID 57421117) is 2-[[6-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-methylamino]acetonitrile.
What is the SMILES notation for 2-[[6-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-methylamino]acetonitrile?
The canonical SMILES for 2-[[6-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-methylamino]acetonitrile is CN(CC#N)c1ccc2c(n1)CCN(CC(=O)N1CCN(C3CCC3)CC1)C2.
What is the InChIKey of 2-[[6-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-methylamino]acetonitrile?
The InChIKey is PIPHLGJLVPDRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-24(10-8-22)20-6-5-17-15-25(9-7-19(17)23-20)16-21(28)27-13-11-26(12-14-27)18-3-2-4-18/h5-6,18H,2-4,7,9-16H2,1H3.
What are the key properties of 2-[[6-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-methylamino]acetonitrile?
2-[[6-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-methylamino]acetonitrile has a molecular weight of 382.51 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-methylamino]acetonitrile is sourced from PubChem (CID 57421117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).