6-[[1-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]cyclopropyl]methylamino]pyridine-2-carbonitrile

C21H27N5 — CID 139471180

IUPAC6-[[1-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]cyclopropyl]methylamino]pyridine-2-carbonitrile
SMILESN#Cc1cccc(NCC2(N3CCN(CC4=CCCC=C4)CC3)CC2)n1
InChIInChI=1S/C21H27N5/c22-15-19-7-4-8-20(24-19)23-17-21(9-10-21)26-13-11-25(12-14-26)16-18-5-2-1-3-6-18/h2,4-8H,1,3,9-14,16-17H2,(H,23,24)
InChIKeyZSBAQWPIZRJBQF-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.79
Rot. Bonds6

About 6-[[1-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]cyclopropyl]methylamino]pyridine-2-carbonitrile

6-[[1-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]cyclopropyl]methylamino]pyridine-2-carbonitrile (PubChem CID 139471180) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is 6-[[1-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]cyclopropyl]methylamino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[1-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]cyclopropyl]methylamino]pyridine-2-carbonitrile
PubChem CID139471180
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name6-[[1-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]cyclopropyl]methylamino]pyridine-2-carbonitrile
SMILESN#Cc1cccc(NCC2(N3CCN(CC4=CCCC=C4)CC3)CC2)n1
InChIInChI=1S/C21H27N5/c22-15-19-7-4-8-20(24-19)23-17-21(9-10-21)26-13-11-25(12-14-26)16-18-5-2-1-3-6-18/h2,4-8H,1,3,9-14,16-17H2,(H,23,24)
InChIKeyZSBAQWPIZRJBQF-UHFFFAOYSA-N
XLogP2.79
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]cyclopropyl]methylamino]pyridine-2-carbonitrile?
The IUPAC name of 6-[[1-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]cyclopropyl]methylamino]pyridine-2-carbonitrile (CID 139471180) is 6-[[1-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]cyclopropyl]methylamino]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[1-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]cyclopropyl]methylamino]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[1-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]cyclopropyl]methylamino]pyridine-2-carbonitrile is N#Cc1cccc(NCC2(N3CCN(CC4=CCCC=C4)CC3)CC2)n1.
What is the InChIKey of 6-[[1-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]cyclopropyl]methylamino]pyridine-2-carbonitrile?
The InChIKey is ZSBAQWPIZRJBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5/c22-15-19-7-4-8-20(24-19)23-17-21(9-10-21)26-13-11-25(12-14-26)16-18-5-2-1-3-6-18/h2,4-8H,1,3,9-14,16-17H2,(H,23,24).
What are the key properties of 6-[[1-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]cyclopropyl]methylamino]pyridine-2-carbonitrile?
6-[[1-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]cyclopropyl]methylamino]pyridine-2-carbonitrile has a molecular weight of 349.48 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]cyclopropyl]methylamino]pyridine-2-carbonitrile is sourced from PubChem (CID 139471180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).