5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine

C16H17BrN6 — CID 66765983

IUPAC5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine
SMILESCN(c1ccc(Br)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H17BrN6/c1-22(14-3-2-11(17)8-19-14)12-5-7-23(9-12)16-13-4-6-18-15(13)20-10-21-16/h2-4,6,8,10,12H,5,7,9H2,1H3,(H,18,20,21)/t12-/m1/s1
InChIKeyGKWPRMUJKHEUNS-GFCCVEGCSA-N
MW373.26 g/mol
LogP2.83
Rot. Bonds3

About 5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine

5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine (PubChem CID 66765983) has the molecular formula C16H17BrN6 and a molecular weight of 373.26 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine
PubChem CID66765983
Molecular FormulaC16H17BrN6
Molecular Weight373.26 g/mol
Exact Mass372.07
IUPAC Name5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine
SMILESCN(c1ccc(Br)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H17BrN6/c1-22(14-3-2-11(17)8-19-14)12-5-7-23(9-12)16-13-4-6-18-15(13)20-10-21-16/h2-4,6,8,10,12H,5,7,9H2,1H3,(H,18,20,21)/t12-/m1/s1
InChIKeyGKWPRMUJKHEUNS-GFCCVEGCSA-N
XLogP2.83
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine?
The IUPAC name of 5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine (CID 66765983) is 5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine?
The canonical SMILES for 5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine is CN(c1ccc(Br)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine?
The InChIKey is GKWPRMUJKHEUNS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17BrN6/c1-22(14-3-2-11(17)8-19-14)12-5-7-23(9-12)16-13-4-6-18-15(13)20-10-21-16/h2-4,6,8,10,12H,5,7,9H2,1H3,(H,18,20,21)/t12-/m1/s1.
What are the key properties of 5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine?
5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine has a molecular weight of 373.26 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine is sourced from PubChem (CID 66765983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).