3-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N,N-diethylpropan-1-amine

C25H36ClN7 — CID 67160785

IUPAC3-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N,N-diethylpropan-1-amine
SMILESCCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(CCCN(CC)CC)c4C)CC3)c12
InChIInChI=1S/C25H36ClN7/c1-5-21-23-24(30-29-21)27-17-28-25(23)33-13-11-32(12-14-33)22-16-20(26)15-19(18(22)4)9-8-10-31(6-2)7-3/h15-17H,5-14H2,1-4H3,(H,27,28,29,30)
InChIKeyJNHVUMXNINQBHC-UHFFFAOYSA-N
MW470.07 g/mol
LogP4.48
Rot. Bonds9

About 3-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N,N-diethylpropan-1-amine

3-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N,N-diethylpropan-1-amine (PubChem CID 67160785) has the molecular formula C25H36ClN7 and a molecular weight of 470.07 g/mol. Its IUPAC name is 3-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N,N-diethylpropan-1-amine
PubChem CID67160785
Molecular FormulaC25H36ClN7
Molecular Weight470.07 g/mol
Exact Mass469.27
IUPAC Name3-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N,N-diethylpropan-1-amine
SMILESCCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(CCCN(CC)CC)c4C)CC3)c12
InChIInChI=1S/C25H36ClN7/c1-5-21-23-24(30-29-21)27-17-28-25(23)33-13-11-32(12-14-33)22-16-20(26)15-19(18(22)4)9-8-10-31(6-2)7-3/h15-17H,5-14H2,1-4H3,(H,27,28,29,30)
InChIKeyJNHVUMXNINQBHC-UHFFFAOYSA-N
XLogP4.48
TPSA64.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.07
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N,N-diethylpropan-1-amine (CID 67160785) is 3-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N,N-diethylpropan-1-amine is CCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(CCCN(CC)CC)c4C)CC3)c12.
What is the InChIKey of 3-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N,N-diethylpropan-1-amine?
The InChIKey is JNHVUMXNINQBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN7/c1-5-21-23-24(30-29-21)27-17-28-25(23)33-13-11-32(12-14-33)22-16-20(26)15-19(18(22)4)9-8-10-31(6-2)7-3/h15-17H,5-14H2,1-4H3,(H,27,28,29,30).
What are the key properties of 3-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N,N-diethylpropan-1-amine?
3-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N,N-diethylpropan-1-amine has a molecular weight of 470.07 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 67160785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).