5-bromo-7-[(1S,3R)-3-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine

C26H28BrFN6 — CID 163239346

IUPAC5-bromo-7-[(1S,3R)-3-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Br)cn2[C@H]1CC[C@@H](c2ccc3cc(CNCC45CC(F)(C4)C5)[nH]c3c2)C1
InChIInChI=1S/C26H28BrFN6/c27-20-9-34(24-22(20)23(29)31-14-32-24)19-4-3-15(6-19)16-1-2-17-5-18(33-21(17)7-16)8-30-13-25-10-26(28,11-25)12-25/h1-2,5,7,9,14-15,19,30,33H,3-4,6,8,10-13H2,(H2,29,31,32)/t15-,19+,25?,26?/m1/s1
InChIKeyZHSQRJQLEIZEQP-CYTZTNIZSA-N
MW523.45 g/mol
LogP5.75
Rot. Bonds6

About 5-bromo-7-[(1S,3R)-3-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine

5-bromo-7-[(1S,3R)-3-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 163239346) has the molecular formula C26H28BrFN6 and a molecular weight of 523.45 g/mol. Its IUPAC name is 5-bromo-7-[(1S,3R)-3-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-7-[(1S,3R)-3-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID163239346
Molecular FormulaC26H28BrFN6
Molecular Weight523.45 g/mol
Exact Mass522.15
IUPAC Name5-bromo-7-[(1S,3R)-3-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Br)cn2[C@H]1CC[C@@H](c2ccc3cc(CNCC45CC(F)(C4)C5)[nH]c3c2)C1
InChIInChI=1S/C26H28BrFN6/c27-20-9-34(24-22(20)23(29)31-14-32-24)19-4-3-15(6-19)16-1-2-17-5-18(33-21(17)7-16)8-30-13-25-10-26(28,11-25)12-25/h1-2,5,7,9,14-15,19,30,33H,3-4,6,8,10-13H2,(H2,29,31,32)/t15-,19+,25?,26?/m1/s1
InChIKeyZHSQRJQLEIZEQP-CYTZTNIZSA-N
XLogP5.75
TPSA84.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.45
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[(1S,3R)-3-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-bromo-7-[(1S,3R)-3-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 163239346) is 5-bromo-7-[(1S,3R)-3-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-7-[(1S,3R)-3-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-7-[(1S,3R)-3-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(Br)cn2[C@H]1CC[C@@H](c2ccc3cc(CNCC45CC(F)(C4)C5)[nH]c3c2)C1.
What is the InChIKey of 5-bromo-7-[(1S,3R)-3-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZHSQRJQLEIZEQP-CYTZTNIZSA-N. The full InChI is InChI=1S/C26H28BrFN6/c27-20-9-34(24-22(20)23(29)31-14-32-24)19-4-3-15(6-19)16-1-2-17-5-18(33-21(17)7-16)8-30-13-25-10-26(28,11-25)12-25/h1-2,5,7,9,14-15,19,30,33H,3-4,6,8,10-13H2,(H2,29,31,32)/t15-,19+,25?,26?/m1/s1.
What are the key properties of 5-bromo-7-[(1S,3R)-3-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
5-bromo-7-[(1S,3R)-3-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 523.45 g/mol, XLogP of 5.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[(1S,3R)-3-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 163239346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).