1-(2,4-difluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

C21H16F2N6 — CID 15955011

IUPAC1-(2,4-difluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESFc1ccc(-n2ncc3c(NCCc4c[nH]c5ccccc45)ncnc32)c(F)c1
InChIInChI=1S/C21H16F2N6/c22-14-5-6-19(17(23)9-14)29-21-16(11-28-29)20(26-12-27-21)24-8-7-13-10-25-18-4-2-1-3-15(13)18/h1-6,9-12,25H,7-8H2,(H,24,26,27)
InChIKeySJAUDKGOZWQILY-UHFFFAOYSA-N
MW390.40 g/mol
LogP4.23
Rot. Bonds5

About 1-(2,4-difluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-(2,4-difluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 15955011) has the molecular formula C21H16F2N6 and a molecular weight of 390.40 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID15955011
Molecular FormulaC21H16F2N6
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name1-(2,4-difluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESFc1ccc(-n2ncc3c(NCCc4c[nH]c5ccccc45)ncnc32)c(F)c1
InChIInChI=1S/C21H16F2N6/c22-14-5-6-19(17(23)9-14)29-21-16(11-28-29)20(26-12-27-21)24-8-7-13-10-25-18-4-2-1-3-15(13)18/h1-6,9-12,25H,7-8H2,(H,24,26,27)
InChIKeySJAUDKGOZWQILY-UHFFFAOYSA-N
XLogP4.23
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2,4-difluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 15955011) is 1-(2,4-difluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2,4-difluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2,4-difluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is Fc1ccc(-n2ncc3c(NCCc4c[nH]c5ccccc45)ncnc32)c(F)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SJAUDKGOZWQILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N6/c22-14-5-6-19(17(23)9-14)29-21-16(11-28-29)20(26-12-27-21)24-8-7-13-10-25-18-4-2-1-3-15(13)18/h1-6,9-12,25H,7-8H2,(H,24,26,27).
What are the key properties of 1-(2,4-difluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(2,4-difluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 390.40 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 15955011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).