3-[3-bromo-4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile

C17H16Br2N6 — CID 121427575

IUPAC3-[3-bromo-4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile
SMILESN#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]cc(Br)c23)c(Br)n1
InChIInChI=1S/C17H16Br2N6/c18-12-7-21-17-14(12)15(22-9-23-17)11-8-25(24-16(11)19)13(5-6-20)10-3-1-2-4-10/h7-10,13H,1-5H2,(H,21,22,23)
InChIKeyATEDKXNMNLOISQ-UHFFFAOYSA-N
MW464.17 g/mol
LogP4.99
Rot. Bonds4

About 3-[3-bromo-4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile

3-[3-bromo-4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile (PubChem CID 121427575) has the molecular formula C17H16Br2N6 and a molecular weight of 464.17 g/mol. Its IUPAC name is 3-[3-bromo-4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile.

Molecular Properties

Compound Name3-[3-bromo-4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile
PubChem CID121427575
Molecular FormulaC17H16Br2N6
Molecular Weight464.17 g/mol
Exact Mass461.98
IUPAC Name3-[3-bromo-4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile
SMILESN#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]cc(Br)c23)c(Br)n1
InChIInChI=1S/C17H16Br2N6/c18-12-7-21-17-14(12)15(22-9-23-17)11-8-25(24-16(11)19)13(5-6-20)10-3-1-2-4-10/h7-10,13H,1-5H2,(H,21,22,23)
InChIKeyATEDKXNMNLOISQ-UHFFFAOYSA-N
XLogP4.99
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.17
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile?
The IUPAC name of 3-[3-bromo-4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile (CID 121427575) is 3-[3-bromo-4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile.
What is the SMILES notation for 3-[3-bromo-4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile?
The canonical SMILES for 3-[3-bromo-4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile is N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]cc(Br)c23)c(Br)n1.
What is the InChIKey of 3-[3-bromo-4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile?
The InChIKey is ATEDKXNMNLOISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N6/c18-12-7-21-17-14(12)15(22-9-23-17)11-8-25(24-16(11)19)13(5-6-20)10-3-1-2-4-10/h7-10,13H,1-5H2,(H,21,22,23).
What are the key properties of 3-[3-bromo-4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile?
3-[3-bromo-4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile has a molecular weight of 464.17 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile is sourced from PubChem (CID 121427575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).