3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline

C22H28BrClN8 — CID 67162199

IUPAC3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESCc1c(NCCN2CCCC2)cc(Cl)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
InChIInChI=1S/C22H28BrClN8/c1-15-17(25-4-7-30-5-2-3-6-30)12-16(24)13-18(15)31-8-10-32(11-9-31)22-19-20(23)28-29-21(19)26-14-27-22/h12-14,25H,2-11H2,1H3,(H,26,27,28,29)
InChIKeyVPUFQSGUFCOEEC-UHFFFAOYSA-N
MW519.88 g/mol
LogP3.91
Rot. Bonds6

About 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline

3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline (PubChem CID 67162199) has the molecular formula C22H28BrClN8 and a molecular weight of 519.88 g/mol. Its IUPAC name is 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline.

Molecular Properties

Compound Name3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
PubChem CID67162199
Molecular FormulaC22H28BrClN8
Molecular Weight519.88 g/mol
Exact Mass518.13
IUPAC Name3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESCc1c(NCCN2CCCC2)cc(Cl)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
InChIInChI=1S/C22H28BrClN8/c1-15-17(25-4-7-30-5-2-3-6-30)12-16(24)13-18(15)31-8-10-32(11-9-31)22-19-20(23)28-29-21(19)26-14-27-22/h12-14,25H,2-11H2,1H3,(H,26,27,28,29)
InChIKeyVPUFQSGUFCOEEC-UHFFFAOYSA-N
XLogP3.91
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.88
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline?
The IUPAC name of 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline (CID 67162199) is 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline.
What is the SMILES notation for 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline?
The canonical SMILES for 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline is Cc1c(NCCN2CCCC2)cc(Cl)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1.
What is the InChIKey of 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline?
The InChIKey is VPUFQSGUFCOEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrClN8/c1-15-17(25-4-7-30-5-2-3-6-30)12-16(24)13-18(15)31-8-10-32(11-9-31)22-19-20(23)28-29-21(19)26-14-27-22/h12-14,25H,2-11H2,1H3,(H,26,27,28,29).
What are the key properties of 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline?
3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline has a molecular weight of 519.88 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline is sourced from PubChem (CID 67162199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).