3-methyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

C17H27N7 — CID 20817048

IUPAC3-methyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1nn(C2CCC(N3CCN(C)CC3)CC2)c2ncnc(N)c12
InChIInChI=1S/C17H27N7/c1-12-15-16(18)19-11-20-17(15)24(21-12)14-5-3-13(4-6-14)23-9-7-22(2)8-10-23/h11,13-14H,3-10H2,1-2H3,(H2,18,19,20)
InChIKeyNPTHSLONIGVKNK-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.45
Rot. Bonds2

About 3-methyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-methyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 20817048) has the molecular formula C17H27N7 and a molecular weight of 329.45 g/mol. Its IUPAC name is 3-methyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-methyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID20817048
Molecular FormulaC17H27N7
Molecular Weight329.45 g/mol
Exact Mass329.23
IUPAC Name3-methyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1nn(C2CCC(N3CCN(C)CC3)CC2)c2ncnc(N)c12
InChIInChI=1S/C17H27N7/c1-12-15-16(18)19-11-20-17(15)24(21-12)14-5-3-13(4-6-14)23-9-7-22(2)8-10-23/h11,13-14H,3-10H2,1-2H3,(H2,18,19,20)
InChIKeyNPTHSLONIGVKNK-UHFFFAOYSA-N
XLogP1.45
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-methyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 20817048) is 3-methyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-methyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-methyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1nn(C2CCC(N3CCN(C)CC3)CC2)c2ncnc(N)c12.
What is the InChIKey of 3-methyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NPTHSLONIGVKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7/c1-12-15-16(18)19-11-20-17(15)24(21-12)14-5-3-13(4-6-14)23-9-7-22(2)8-10-23/h11,13-14H,3-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 3-methyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-methyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 329.45 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 20817048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).