1-(2,3-dihydro-1H-inden-2-yl)-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C21H19FN6 — CID 118025931

IUPAC1-(2,3-dihydro-1H-inden-2-yl)-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCNc1cc(-c2nn(C3Cc4ccccc4C3)c3ncnc(N)c23)ccc1F
InChIInChI=1S/C21H19FN6/c1-24-17-10-14(6-7-16(17)22)19-18-20(23)25-11-26-21(18)28(27-19)15-8-12-4-2-3-5-13(12)9-15/h2-7,10-11,15,24H,8-9H2,1H3,(H2,23,25,26)
InChIKeyKQKRCWZEFUABFT-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.60
Rot. Bonds3

About 1-(2,3-dihydro-1H-inden-2-yl)-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-(2,3-dihydro-1H-inden-2-yl)-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118025931) has the molecular formula C21H19FN6 and a molecular weight of 374.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-2-yl)-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-2-yl)-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118025931
Molecular FormulaC21H19FN6
Molecular Weight374.42 g/mol
Exact Mass374.17
IUPAC Name1-(2,3-dihydro-1H-inden-2-yl)-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCNc1cc(-c2nn(C3Cc4ccccc4C3)c3ncnc(N)c23)ccc1F
InChIInChI=1S/C21H19FN6/c1-24-17-10-14(6-7-16(17)22)19-18-20(23)25-11-26-21(18)28(27-19)15-8-12-4-2-3-5-13(12)9-15/h2-7,10-11,15,24H,8-9H2,1H3,(H2,23,25,26)
InChIKeyKQKRCWZEFUABFT-UHFFFAOYSA-N
XLogP3.60
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 118025931) is 1-(2,3-dihydro-1H-inden-2-yl)-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-2-yl)-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-2-yl)-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is CNc1cc(-c2nn(C3Cc4ccccc4C3)c3ncnc(N)c23)ccc1F.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-2-yl)-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KQKRCWZEFUABFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6/c1-24-17-10-14(6-7-16(17)22)19-18-20(23)25-11-26-21(18)28(27-19)15-8-12-4-2-3-5-13(12)9-15/h2-7,10-11,15,24H,8-9H2,1H3,(H2,23,25,26).
What are the key properties of 1-(2,3-dihydro-1H-inden-2-yl)-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(2,3-dihydro-1H-inden-2-yl)-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 374.42 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-2-yl)-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118025931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).