N-[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C21H29N7 — CID 133481260

IUPACN-[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCN1CCN(CCC(C)(C)Nc2cc(-c3ccccc3)nc3ncnn23)CC1
InChIInChI=1S/C21H29N7/c1-21(2,9-10-27-13-11-26(3)12-14-27)25-19-15-18(17-7-5-4-6-8-17)24-20-22-16-23-28(19)20/h4-8,15-16,25H,9-14H2,1-3H3
InChIKeyLYZZMAJIUNZANL-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.62
Rot. Bonds6

About N-[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 133481260) has the molecular formula C21H29N7 and a molecular weight of 379.51 g/mol. Its IUPAC name is N-[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID133481260
Molecular FormulaC21H29N7
Molecular Weight379.51 g/mol
Exact Mass379.25
IUPAC NameN-[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCN1CCN(CCC(C)(C)Nc2cc(-c3ccccc3)nc3ncnn23)CC1
InChIInChI=1S/C21H29N7/c1-21(2,9-10-27-13-11-26(3)12-14-27)25-19-15-18(17-7-5-4-6-8-17)24-20-22-16-23-28(19)20/h4-8,15-16,25H,9-14H2,1-3H3
InChIKeyLYZZMAJIUNZANL-UHFFFAOYSA-N
XLogP2.62
TPSA61.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 133481260) is N-[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CN1CCN(CCC(C)(C)Nc2cc(-c3ccccc3)nc3ncnn23)CC1.
What is the InChIKey of N-[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is LYZZMAJIUNZANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7/c1-21(2,9-10-27-13-11-26(3)12-14-27)25-19-15-18(17-7-5-4-6-8-17)24-20-22-16-23-28(19)20/h4-8,15-16,25H,9-14H2,1-3H3.
What are the key properties of N-[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 379.51 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 133481260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).