(1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

C22H25FN4O3 — CID 166698228

IUPAC(1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
SMILESCc1cc(OC2C[C@@H](n3ccc4c(C)ncnc43)[C@H](O)[C@@H]2O)c2c(c1F)CCNC2
InChIInChI=1S/C22H25FN4O3/c1-11-7-17(15-9-24-5-3-14(15)19(11)23)30-18-8-16(20(28)21(18)29)27-6-4-13-12(2)25-10-26-22(13)27/h4,6-7,10,16,18,20-21,24,28-29H,3,5,8-9H2,1-2H3/t16-,18?,20+,21-/m1/s1
InChIKeyVIOMODLSNAJLLN-AELKKGEGSA-N
MW412.47 g/mol
LogP1.95
Rot. Bonds3

About (1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

(1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (PubChem CID 166698228) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is (1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
PubChem CID166698228
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name(1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
SMILESCc1cc(OC2C[C@@H](n3ccc4c(C)ncnc43)[C@H](O)[C@@H]2O)c2c(c1F)CCNC2
InChIInChI=1S/C22H25FN4O3/c1-11-7-17(15-9-24-5-3-14(15)19(11)23)30-18-8-16(20(28)21(18)29)27-6-4-13-12(2)25-10-26-22(13)27/h4,6-7,10,16,18,20-21,24,28-29H,3,5,8-9H2,1-2H3/t16-,18?,20+,21-/m1/s1
InChIKeyVIOMODLSNAJLLN-AELKKGEGSA-N
XLogP1.95
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The IUPAC name of (1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (CID 166698228) is (1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is Cc1cc(OC2C[C@@H](n3ccc4c(C)ncnc43)[C@H](O)[C@@H]2O)c2c(c1F)CCNC2.
What is the InChIKey of (1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The InChIKey is VIOMODLSNAJLLN-AELKKGEGSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-11-7-17(15-9-24-5-3-14(15)19(11)23)30-18-8-16(20(28)21(18)29)27-6-4-13-12(2)25-10-26-22(13)27/h4,6-7,10,16,18,20-21,24,28-29H,3,5,8-9H2,1-2H3/t16-,18?,20+,21-/m1/s1.
What are the key properties of (1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
(1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol has a molecular weight of 412.47 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 166698228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).