6-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine

C17H19BrN6S — CID 71058459

IUPAC6-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCN[C@H]1CCN(c2nc3c(Sc4ccccc4)cnn3c(N)c2Br)C1
InChIInChI=1S/C17H19BrN6S/c1-20-11-7-8-23(10-11)17-14(18)15(19)24-16(22-17)13(9-21-24)25-12-5-3-2-4-6-12/h2-6,9,11,20H,7-8,10,19H2,1H3/t11-/m0/s1
InChIKeyUIPRKMDEZLIVDH-NSHDSACASA-N
MW419.35 g/mol
LogP3.02
Rot. Bonds4

About 6-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71058459) has the molecular formula C17H19BrN6S and a molecular weight of 419.35 g/mol. Its IUPAC name is 6-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71058459
Molecular FormulaC17H19BrN6S
Molecular Weight419.35 g/mol
Exact Mass418.06
IUPAC Name6-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCN[C@H]1CCN(c2nc3c(Sc4ccccc4)cnn3c(N)c2Br)C1
InChIInChI=1S/C17H19BrN6S/c1-20-11-7-8-23(10-11)17-14(18)15(19)24-16(22-17)13(9-21-24)25-12-5-3-2-4-6-12/h2-6,9,11,20H,7-8,10,19H2,1H3/t11-/m0/s1
InChIKeyUIPRKMDEZLIVDH-NSHDSACASA-N
XLogP3.02
TPSA71.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine (CID 71058459) is 6-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine is CN[C@H]1CCN(c2nc3c(Sc4ccccc4)cnn3c(N)c2Br)C1.
What is the InChIKey of 6-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is UIPRKMDEZLIVDH-NSHDSACASA-N. The full InChI is InChI=1S/C17H19BrN6S/c1-20-11-7-8-23(10-11)17-14(18)15(19)24-16(22-17)13(9-21-24)25-12-5-3-2-4-6-12/h2-6,9,11,20H,7-8,10,19H2,1H3/t11-/m0/s1.
What are the key properties of 6-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 419.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71058459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).