8-fluoro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline

C16H15FN4 — CID 146085751

IUPAC8-fluoro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESCc1nc(N2CCc3cccc(F)c3C2)c2cc[nH]c2n1
InChIInChI=1S/C16H15FN4/c1-10-19-15-12(5-7-18-15)16(20-10)21-8-6-11-3-2-4-14(17)13(11)9-21/h2-5,7H,6,8-9H2,1H3,(H,18,19,20)
InChIKeyNYBRNFBOLGCBDL-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.97
Rot. Bonds1

About 8-fluoro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline

8-fluoro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 146085751) has the molecular formula C16H15FN4 and a molecular weight of 282.32 g/mol. Its IUPAC name is 8-fluoro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-fluoro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID146085751
Molecular FormulaC16H15FN4
Molecular Weight282.32 g/mol
Exact Mass282.13
IUPAC Name8-fluoro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESCc1nc(N2CCc3cccc(F)c3C2)c2cc[nH]c2n1
InChIInChI=1S/C16H15FN4/c1-10-19-15-12(5-7-18-15)16(20-10)21-8-6-11-3-2-4-14(17)13(11)9-21/h2-5,7H,6,8-9H2,1H3,(H,18,19,20)
InChIKeyNYBRNFBOLGCBDL-UHFFFAOYSA-N
XLogP2.97
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-fluoro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline (CID 146085751) is 8-fluoro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-fluoro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-fluoro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline is Cc1nc(N2CCc3cccc(F)c3C2)c2cc[nH]c2n1.
What is the InChIKey of 8-fluoro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is NYBRNFBOLGCBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4/c1-10-19-15-12(5-7-18-15)16(20-10)21-8-6-11-3-2-4-14(17)13(11)9-21/h2-5,7H,6,8-9H2,1H3,(H,18,19,20).
What are the key properties of 8-fluoro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline?
8-fluoro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 282.32 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 146085751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).