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

C21H28ClN7O — CID 67161508

IUPAC1-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-N,N-dimethylmethanamine
SMILESCCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(CN(C)C)c4OC)CC3)c12
InChIInChI=1S/C21H28ClN7O/c1-5-16-18-20(26-25-16)23-13-24-21(18)29-8-6-28(7-9-29)17-11-15(22)10-14(12-27(2)3)19(17)30-4/h10-11,13H,5-9,12H2,1-4H3,(H,23,24,25,26)
InChIKeyTZFORYKWKFKQQB-UHFFFAOYSA-N
MW429.96 g/mol
LogP2.97
Rot. Bonds6

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

1-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-N,N-dimethylmethanamine (PubChem CID 67161508) has the molecular formula C21H28ClN7O and a molecular weight of 429.96 g/mol. Its IUPAC name is 1-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-N,N-dimethylmethanamine
PubChem CID67161508
Molecular FormulaC21H28ClN7O
Molecular Weight429.96 g/mol
Exact Mass429.20
IUPAC Name1-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-N,N-dimethylmethanamine
SMILESCCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(CN(C)C)c4OC)CC3)c12
InChIInChI=1S/C21H28ClN7O/c1-5-16-18-20(26-25-16)23-13-24-21(18)29-8-6-28(7-9-29)17-11-15(22)10-14(12-27(2)3)19(17)30-4/h10-11,13H,5-9,12H2,1-4H3,(H,23,24,25,26)
InChIKeyTZFORYKWKFKQQB-UHFFFAOYSA-N
XLogP2.97
TPSA73.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.96
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-N,N-dimethylmethanamine (CID 67161508) is 1-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-N,N-dimethylmethanamine is CCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(CN(C)C)c4OC)CC3)c12.
What is the InChIKey of 1-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-N,N-dimethylmethanamine?
The InChIKey is TZFORYKWKFKQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN7O/c1-5-16-18-20(26-25-16)23-13-24-21(18)29-8-6-28(7-9-29)17-11-15(22)10-14(12-27(2)3)19(17)30-4/h10-11,13H,5-9,12H2,1-4H3,(H,23,24,25,26).
What are the key properties of 1-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-N,N-dimethylmethanamine?
1-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-N,N-dimethylmethanamine has a molecular weight of 429.96 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 67161508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).