5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C20H21F2N5O2 — CID 166698160

IUPAC5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc(OC2COC(n3cc(F)c4c(N)ncnc43)C2)c2c(c1F)CCNC2
InChIInChI=1S/C20H21F2N5O2/c1-10-4-15(13-6-24-3-2-12(13)18(10)22)29-11-5-16(28-8-11)27-7-14(21)17-19(23)25-9-26-20(17)27/h4,7,9,11,16,24H,2-3,5-6,8H2,1H3,(H2,23,25,26)
InChIKeyDLGRBBSJNLEKPQ-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.61
Rot. Bonds3

About 5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine

5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 166698160) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is 5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID166698160
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc(OC2COC(n3cc(F)c4c(N)ncnc43)C2)c2c(c1F)CCNC2
InChIInChI=1S/C20H21F2N5O2/c1-10-4-15(13-6-24-3-2-12(13)18(10)22)29-11-5-16(28-8-11)27-7-14(21)17-19(23)25-9-26-20(17)27/h4,7,9,11,16,24H,2-3,5-6,8H2,1H3,(H2,23,25,26)
InChIKeyDLGRBBSJNLEKPQ-UHFFFAOYSA-N
XLogP2.61
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 166698160) is 5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cc(OC2COC(n3cc(F)c4c(N)ncnc43)C2)c2c(c1F)CCNC2.
What is the InChIKey of 5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is DLGRBBSJNLEKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-10-4-15(13-6-24-3-2-12(13)18(10)22)29-11-5-16(28-8-11)27-7-14(21)17-19(23)25-9-26-20(17)27/h4,7,9,11,16,24H,2-3,5-6,8H2,1H3,(H2,23,25,26).
What are the key properties of 5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 401.42 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166698160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).