6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine

C26H31FN8O — CID 42668307

IUPAC6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccccc1-c1nc(N2CCN(CCN(C)C)CC2)nc2nn(-c3cccc(F)c3)c(N)c12
InChIInChI=1S/C26H31FN8O/c1-32(2)11-12-33-13-15-34(16-14-33)26-29-23(20-9-4-5-10-21(20)36-3)22-24(28)35(31-25(22)30-26)19-8-6-7-18(27)17-19/h4-10,17H,11-16,28H2,1-3H3
InChIKeyIHEPTLOZXUFTOP-UHFFFAOYSA-N
MW490.59 g/mol
LogP2.90
Rot. Bonds7

About 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine

6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42668307) has the molecular formula C26H31FN8O and a molecular weight of 490.59 g/mol. Its IUPAC name is 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42668307
Molecular FormulaC26H31FN8O
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Name6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccccc1-c1nc(N2CCN(CCN(C)C)CC2)nc2nn(-c3cccc(F)c3)c(N)c12
InChIInChI=1S/C26H31FN8O/c1-32(2)11-12-33-13-15-34(16-14-33)26-29-23(20-9-4-5-10-21(20)36-3)22-24(28)35(31-25(22)30-26)19-8-6-7-18(27)17-19/h4-10,17H,11-16,28H2,1-3H3
InChIKeyIHEPTLOZXUFTOP-UHFFFAOYSA-N
XLogP2.90
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 42668307) is 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine is COc1ccccc1-c1nc(N2CCN(CCN(C)C)CC2)nc2nn(-c3cccc(F)c3)c(N)c12.
What is the InChIKey of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is IHEPTLOZXUFTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O/c1-32(2)11-12-33-13-15-34(16-14-33)26-29-23(20-9-4-5-10-21(20)36-3)22-24(28)35(31-25(22)30-26)19-8-6-7-18(27)17-19/h4-10,17H,11-16,28H2,1-3H3.
What are the key properties of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 490.59 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42668307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).