5-bromo-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine;5-bromo-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine

C26H35Br2N13O — CID 67449284

IUPAC5-bromo-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine;5-bromo-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine
SMILESCN(C)[C@H]1CCN(c2nc(-n3cccn3)nc(N)c2Br)C1.COC[C@H]1CCCN1c1nc(-n2cccn2)nc(N)c1Br
InChIInChI=1S/C13H18BrN7.C13H17BrN6O/c1-19(2)9-4-7-20(8-9)12-10(14)11(15)17-13(18-12)21-6-3-5-16-21;1-21-8-9-4-2-6-19(9)12-10(14)11(15)17-13(18-12)20-7-3-5-16-20/h3,5-6,9H,4,7-8H2,1-2H3,(H2,15,17,18);3,5,7,9H,2,4,6,8H2,1H3,(H2,15,17,18)/t2*9-/m01/s1
InChIKeyAAQVSHJRSHGZTA-BGZKCOLDSA-N
MW705.46 g/mol
LogP2.77
Rot. Bonds7

About 5-bromo-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine;5-bromo-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine

5-bromo-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine;5-bromo-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine (PubChem CID 67449284) has the molecular formula C26H35Br2N13O and a molecular weight of 705.46 g/mol. Its IUPAC name is 5-bromo-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine;5-bromo-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine;5-bromo-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine
PubChem CID67449284
Molecular FormulaC26H35Br2N13O
Molecular Weight705.46 g/mol
Exact Mass703.15
IUPAC Name5-bromo-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine;5-bromo-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine
SMILESCN(C)[C@H]1CCN(c2nc(-n3cccn3)nc(N)c2Br)C1.COC[C@H]1CCCN1c1nc(-n2cccn2)nc(N)c1Br
InChIInChI=1S/C13H18BrN7.C13H17BrN6O/c1-19(2)9-4-7-20(8-9)12-10(14)11(15)17-13(18-12)21-6-3-5-16-21;1-21-8-9-4-2-6-19(9)12-10(14)11(15)17-13(18-12)20-7-3-5-16-20/h3,5-6,9H,4,7-8H2,1-2H3,(H2,15,17,18);3,5,7,9H,2,4,6,8H2,1H3,(H2,15,17,18)/t2*9-/m01/s1
InChIKeyAAQVSHJRSHGZTA-BGZKCOLDSA-N
XLogP2.77
TPSA158.19 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 5-bromo-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine;5-bromo-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine;5-bromo-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine?
The IUPAC name of 5-bromo-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine;5-bromo-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine (CID 67449284) is 5-bromo-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine;5-bromo-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine;5-bromo-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine;5-bromo-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine is CN(C)[C@H]1CCN(c2nc(-n3cccn3)nc(N)c2Br)C1.COC[C@H]1CCCN1c1nc(-n2cccn2)nc(N)c1Br.
What is the InChIKey of 5-bromo-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine;5-bromo-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine?
The InChIKey is AAQVSHJRSHGZTA-BGZKCOLDSA-N. The full InChI is InChI=1S/C13H18BrN7.C13H17BrN6O/c1-19(2)9-4-7-20(8-9)12-10(14)11(15)17-13(18-12)21-6-3-5-16-21;1-21-8-9-4-2-6-19(9)12-10(14)11(15)17-13(18-12)20-7-3-5-16-20/h3,5-6,9H,4,7-8H2,1-2H3,(H2,15,17,18);3,5,7,9H,2,4,6,8H2,1H3,(H2,15,17,18)/t2*9-/m01/s1.
What are the key properties of 5-bromo-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine;5-bromo-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine?
5-bromo-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine;5-bromo-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine has a molecular weight of 705.46 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine;5-bromo-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylpyrimidin-4-amine is sourced from PubChem (CID 67449284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).