4-[3-amino-3-[(2-fluoro-3-methylanilino)methyl]pyrrolidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile

C18H19FN8 — CID 71126263

IUPAC4-[3-amino-3-[(2-fluoro-3-methylanilino)methyl]pyrrolidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESCc1cccc(NCC2(N)CCN(c3ncnc4n[nH]c(C#N)c34)C2)c1F
InChIInChI=1S/C18H19FN8/c1-11-3-2-4-12(15(11)19)22-8-18(21)5-6-27(9-18)17-14-13(7-20)25-26-16(14)23-10-24-17/h2-4,10,22H,5-6,8-9,21H2,1H3,(H,23,24,25,26)
InChIKeyUCWUSWUBWSDRMR-UHFFFAOYSA-N
MW366.40 g/mol
LogP1.69
Rot. Bonds4

About 4-[3-amino-3-[(2-fluoro-3-methylanilino)methyl]pyrrolidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile

4-[3-amino-3-[(2-fluoro-3-methylanilino)methyl]pyrrolidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (PubChem CID 71126263) has the molecular formula C18H19FN8 and a molecular weight of 366.40 g/mol. Its IUPAC name is 4-[3-amino-3-[(2-fluoro-3-methylanilino)methyl]pyrrolidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name4-[3-amino-3-[(2-fluoro-3-methylanilino)methyl]pyrrolidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
PubChem CID71126263
Molecular FormulaC18H19FN8
Molecular Weight366.40 g/mol
Exact Mass366.17
IUPAC Name4-[3-amino-3-[(2-fluoro-3-methylanilino)methyl]pyrrolidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESCc1cccc(NCC2(N)CCN(c3ncnc4n[nH]c(C#N)c34)C2)c1F
InChIInChI=1S/C18H19FN8/c1-11-3-2-4-12(15(11)19)22-8-18(21)5-6-27(9-18)17-14-13(7-20)25-26-16(14)23-10-24-17/h2-4,10,22H,5-6,8-9,21H2,1H3,(H,23,24,25,26)
InChIKeyUCWUSWUBWSDRMR-UHFFFAOYSA-N
XLogP1.69
TPSA119.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-3-[(2-fluoro-3-methylanilino)methyl]pyrrolidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The IUPAC name of 4-[3-amino-3-[(2-fluoro-3-methylanilino)methyl]pyrrolidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (CID 71126263) is 4-[3-amino-3-[(2-fluoro-3-methylanilino)methyl]pyrrolidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 4-[3-amino-3-[(2-fluoro-3-methylanilino)methyl]pyrrolidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 4-[3-amino-3-[(2-fluoro-3-methylanilino)methyl]pyrrolidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is Cc1cccc(NCC2(N)CCN(c3ncnc4n[nH]c(C#N)c34)C2)c1F.
What is the InChIKey of 4-[3-amino-3-[(2-fluoro-3-methylanilino)methyl]pyrrolidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The InChIKey is UCWUSWUBWSDRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN8/c1-11-3-2-4-12(15(11)19)22-8-18(21)5-6-27(9-18)17-14-13(7-20)25-26-16(14)23-10-24-17/h2-4,10,22H,5-6,8-9,21H2,1H3,(H,23,24,25,26).
What are the key properties of 4-[3-amino-3-[(2-fluoro-3-methylanilino)methyl]pyrrolidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
4-[3-amino-3-[(2-fluoro-3-methylanilino)methyl]pyrrolidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile has a molecular weight of 366.40 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-3-[(2-fluoro-3-methylanilino)methyl]pyrrolidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 71126263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).