(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentane-1,2-diol

C26H29FN6O2 — CID 171665616

IUPAC(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](c2ccc3cc(CNCC45CC(F)(C4)C5)[nH]c3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H29FN6O2/c27-26-9-25(10-26,11-26)12-29-8-16-5-15-2-1-14(6-19(15)32-16)18-7-20(22(35)21(18)34)33-4-3-17-23(28)30-13-31-24(17)33/h1-6,13,18,20-22,29,32,34-35H,7-12H2,(H2,28,30,31)/t18-,20-,21-,22+,25?,26?/m1/s1
InChIKeyKLWJORGSPLVROH-LYUDCHSVSA-N
MW476.56 g/mol
LogP2.93
Rot. Bonds6

About (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentane-1,2-diol (PubChem CID 171665616) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentane-1,2-diol
PubChem CID171665616
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](c2ccc3cc(CNCC45CC(F)(C4)C5)[nH]c3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H29FN6O2/c27-26-9-25(10-26,11-26)12-29-8-16-5-15-2-1-14(6-19(15)32-16)18-7-20(22(35)21(18)34)33-4-3-17-23(28)30-13-31-24(17)33/h1-6,13,18,20-22,29,32,34-35H,7-12H2,(H2,28,30,31)/t18-,20-,21-,22+,25?,26?/m1/s1
InChIKeyKLWJORGSPLVROH-LYUDCHSVSA-N
XLogP2.93
TPSA125.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentane-1,2-diol (CID 171665616) is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentane-1,2-diol is Nc1ncnc2c1ccn2[C@@H]1C[C@H](c2ccc3cc(CNCC45CC(F)(C4)C5)[nH]c3c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentane-1,2-diol?
The InChIKey is KLWJORGSPLVROH-LYUDCHSVSA-N. The full InChI is InChI=1S/C26H29FN6O2/c27-26-9-25(10-26,11-26)12-29-8-16-5-15-2-1-14(6-19(15)32-16)18-7-20(22(35)21(18)34)33-4-3-17-23(28)30-13-31-24(17)33/h1-6,13,18,20-22,29,32,34-35H,7-12H2,(H2,28,30,31)/t18-,20-,21-,22+,25?,26?/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentane-1,2-diol has a molecular weight of 476.56 g/mol, XLogP of 2.93, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 171665616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).