[(2S)-1-[6-(3,4-difluoroanilino)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C17H18F2N6O — CID 134158279

IUPAC[(2S)-1-[6-(3,4-difluoroanilino)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCn1ncc2c(N3CCC[C@H]3CO)nc(Nc3ccc(F)c(F)c3)nc21
InChIInChI=1S/C17H18F2N6O/c1-24-15-12(8-20-24)16(25-6-2-3-11(25)9-26)23-17(22-15)21-10-4-5-13(18)14(19)7-10/h4-5,7-8,11,26H,2-3,6,9H2,1H3,(H,21,22,23)/t11-/m0/s1
InChIKeyNRTGVCGCLFNWGC-NSHDSACASA-N
MW360.37 g/mol
LogP2.35
Rot. Bonds4

About [(2S)-1-[6-(3,4-difluoroanilino)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[6-(3,4-difluoroanilino)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 134158279) has the molecular formula C17H18F2N6O and a molecular weight of 360.37 g/mol. Its IUPAC name is [(2S)-1-[6-(3,4-difluoroanilino)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[6-(3,4-difluoroanilino)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID134158279
Molecular FormulaC17H18F2N6O
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name[(2S)-1-[6-(3,4-difluoroanilino)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCn1ncc2c(N3CCC[C@H]3CO)nc(Nc3ccc(F)c(F)c3)nc21
InChIInChI=1S/C17H18F2N6O/c1-24-15-12(8-20-24)16(25-6-2-3-11(25)9-26)23-17(22-15)21-10-4-5-13(18)14(19)7-10/h4-5,7-8,11,26H,2-3,6,9H2,1H3,(H,21,22,23)/t11-/m0/s1
InChIKeyNRTGVCGCLFNWGC-NSHDSACASA-N
XLogP2.35
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-(3,4-difluoroanilino)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[6-(3,4-difluoroanilino)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 134158279) is [(2S)-1-[6-(3,4-difluoroanilino)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[6-(3,4-difluoroanilino)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[6-(3,4-difluoroanilino)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is Cn1ncc2c(N3CCC[C@H]3CO)nc(Nc3ccc(F)c(F)c3)nc21.
What is the InChIKey of [(2S)-1-[6-(3,4-difluoroanilino)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is NRTGVCGCLFNWGC-NSHDSACASA-N. The full InChI is InChI=1S/C17H18F2N6O/c1-24-15-12(8-20-24)16(25-6-2-3-11(25)9-26)23-17(22-15)21-10-4-5-13(18)14(19)7-10/h4-5,7-8,11,26H,2-3,6,9H2,1H3,(H,21,22,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-[6-(3,4-difluoroanilino)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[6-(3,4-difluoroanilino)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 360.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[6-(3,4-difluoroanilino)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 134158279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).