3-bromo-1-methyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C14H22BrN7 — CID 133293084

IUPAC3-bromo-1-methyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(CN1CCN(C)CC1)Nc1ncnc2c1c(Br)nn2C
InChIInChI=1S/C14H22BrN7/c1-10(8-22-6-4-20(2)5-7-22)18-13-11-12(15)19-21(3)14(11)17-9-16-13/h9-10H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyIVLUZBKLPGQEKU-UHFFFAOYSA-N
MW368.28 g/mol
LogP1.17
Rot. Bonds4

About 3-bromo-1-methyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-1-methyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 133293084) has the molecular formula C14H22BrN7 and a molecular weight of 368.28 g/mol. Its IUPAC name is 3-bromo-1-methyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-1-methyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID133293084
Molecular FormulaC14H22BrN7
Molecular Weight368.28 g/mol
Exact Mass367.11
IUPAC Name3-bromo-1-methyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(CN1CCN(C)CC1)Nc1ncnc2c1c(Br)nn2C
InChIInChI=1S/C14H22BrN7/c1-10(8-22-6-4-20(2)5-7-22)18-13-11-12(15)19-21(3)14(11)17-9-16-13/h9-10H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyIVLUZBKLPGQEKU-UHFFFAOYSA-N
XLogP1.17
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-1-methyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 133293084) is 3-bromo-1-methyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-1-methyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-1-methyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(CN1CCN(C)CC1)Nc1ncnc2c1c(Br)nn2C.
What is the InChIKey of 3-bromo-1-methyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is IVLUZBKLPGQEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN7/c1-10(8-22-6-4-20(2)5-7-22)18-13-11-12(15)19-21(3)14(11)17-9-16-13/h9-10H,4-8H2,1-3H3,(H,16,17,18).
What are the key properties of 3-bromo-1-methyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-1-methyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 368.28 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 133293084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).