2-[(4-methylphenyl)methyl]-9-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline

C26H29N7 — CID 50801601

IUPAC2-[(4-methylphenyl)methyl]-9-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
SMILESCc1ccc(Cc2nc3nc4c(c(N5CCN(c6ccccn6)CC5)n3n2)CCCC4)cc1
InChIInChI=1S/C26H29N7/c1-19-9-11-20(12-10-19)18-23-29-26-28-22-7-3-2-6-21(22)25(33(26)30-23)32-16-14-31(15-17-32)24-8-4-5-13-27-24/h4-5,8-13H,2-3,6-7,14-18H2,1H3
InChIKeyCZTNLFJMJPSFMD-UHFFFAOYSA-N
MW439.57 g/mol
LogP3.62
Rot. Bonds4

About 2-[(4-methylphenyl)methyl]-9-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline

2-[(4-methylphenyl)methyl]-9-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline (PubChem CID 50801601) has the molecular formula C26H29N7 and a molecular weight of 439.57 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-9-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-9-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
PubChem CID50801601
Molecular FormulaC26H29N7
Molecular Weight439.57 g/mol
Exact Mass439.25
IUPAC Name2-[(4-methylphenyl)methyl]-9-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
SMILESCc1ccc(Cc2nc3nc4c(c(N5CCN(c6ccccn6)CC5)n3n2)CCCC4)cc1
InChIInChI=1S/C26H29N7/c1-19-9-11-20(12-10-19)18-23-29-26-28-22-7-3-2-6-21(22)25(33(26)30-23)32-16-14-31(15-17-32)24-8-4-5-13-27-24/h4-5,8-13H,2-3,6-7,14-18H2,1H3
InChIKeyCZTNLFJMJPSFMD-UHFFFAOYSA-N
XLogP3.62
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-9-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The IUPAC name of 2-[(4-methylphenyl)methyl]-9-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline (CID 50801601) is 2-[(4-methylphenyl)methyl]-9-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-9-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-9-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline is Cc1ccc(Cc2nc3nc4c(c(N5CCN(c6ccccn6)CC5)n3n2)CCCC4)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-9-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The InChIKey is CZTNLFJMJPSFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7/c1-19-9-11-20(12-10-19)18-23-29-26-28-22-7-3-2-6-21(22)25(33(26)30-23)32-16-14-31(15-17-32)24-8-4-5-13-27-24/h4-5,8-13H,2-3,6-7,14-18H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-9-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
2-[(4-methylphenyl)methyl]-9-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline has a molecular weight of 439.57 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-9-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline is sourced from PubChem (CID 50801601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).