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

C26H28BrFN6O2 — CID 163239244

IUPAC(1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-5-yl]cyclopentane-1,2-diol
SMILESNc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](c2ccc3[nH]c(CNCC45CC(F)(C4)C5)cc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H28BrFN6O2/c27-17-7-34(24-20(17)23(29)31-12-32-24)19-5-16(21(35)22(19)36)13-1-2-18-14(3-13)4-15(33-18)6-30-11-25-8-26(28,9-25)10-25/h1-4,7,12,16,19,21-22,30,33,35-36H,5-6,8-11H2,(H2,29,31,32)/t16-,19-,21-,22+,25?,26?/m1/s1
InChIKeySZFMMALFCILUJL-INZZEXGYSA-N
MW555.45 g/mol
LogP3.69
Rot. Bonds6

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

(1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-5-yl]cyclopentane-1,2-diol (PubChem CID 163239244) has the molecular formula C26H28BrFN6O2 and a molecular weight of 555.45 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-5-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-5-yl]cyclopentane-1,2-diol
PubChem CID163239244
Molecular FormulaC26H28BrFN6O2
Molecular Weight555.45 g/mol
Exact Mass554.14
IUPAC Name(1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-5-yl]cyclopentane-1,2-diol
SMILESNc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](c2ccc3[nH]c(CNCC45CC(F)(C4)C5)cc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H28BrFN6O2/c27-17-7-34(24-20(17)23(29)31-12-32-24)19-5-16(21(35)22(19)36)13-1-2-18-14(3-13)4-15(33-18)6-30-11-25-8-26(28,9-25)10-25/h1-4,7,12,16,19,21-22,30,33,35-36H,5-6,8-11H2,(H2,29,31,32)/t16-,19-,21-,22+,25?,26?/m1/s1
InChIKeySZFMMALFCILUJL-INZZEXGYSA-N
XLogP3.69
TPSA125.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.45
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-5-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-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-5-yl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-5-yl]cyclopentane-1,2-diol (CID 163239244) is (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-5-yl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-5-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-5-yl]cyclopentane-1,2-diol is Nc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](c2ccc3[nH]c(CNCC45CC(F)(C4)C5)cc3c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-5-yl]cyclopentane-1,2-diol?
The InChIKey is SZFMMALFCILUJL-INZZEXGYSA-N. The full InChI is InChI=1S/C26H28BrFN6O2/c27-17-7-34(24-20(17)23(29)31-12-32-24)19-5-16(21(35)22(19)36)13-1-2-18-14(3-13)4-15(33-18)6-30-11-25-8-26(28,9-25)10-25/h1-4,7,12,16,19,21-22,30,33,35-36H,5-6,8-11H2,(H2,29,31,32)/t16-,19-,21-,22+,25?,26?/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-5-yl]cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-5-yl]cyclopentane-1,2-diol has a molecular weight of 555.45 g/mol, XLogP of 3.69, 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-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-5-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 163239244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).