(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylpiperidine-2-carboxamide

C18H23BrN8O — CID 24821632

IUPAC(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylpiperidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CC[C@H](c2nc3c(-c4cnn(C)c4)cnn3c(N)c2Br)CN1
InChIInChI=1S/C18H23BrN8O/c1-25(2)18(28)13-5-4-10(6-21-13)15-14(19)16(20)27-17(24-15)12(8-23-27)11-7-22-26(3)9-11/h7-10,13,21H,4-6,20H2,1-3H3/t10-,13-/m0/s1
InChIKeyDBIJBCDHTPTTEX-GWCFXTLKSA-N
MW447.34 g/mol
LogP1.40
Rot. Bonds3

About (2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylpiperidine-2-carboxamide

(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylpiperidine-2-carboxamide (PubChem CID 24821632) has the molecular formula C18H23BrN8O and a molecular weight of 447.34 g/mol. Its IUPAC name is (2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylpiperidine-2-carboxamide
PubChem CID24821632
Molecular FormulaC18H23BrN8O
Molecular Weight447.34 g/mol
Exact Mass446.12
IUPAC Name(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylpiperidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CC[C@H](c2nc3c(-c4cnn(C)c4)cnn3c(N)c2Br)CN1
InChIInChI=1S/C18H23BrN8O/c1-25(2)18(28)13-5-4-10(6-21-13)15-14(19)16(20)27-17(24-15)12(8-23-27)11-7-22-26(3)9-11/h7-10,13,21H,4-6,20H2,1-3H3/t10-,13-/m0/s1
InChIKeyDBIJBCDHTPTTEX-GWCFXTLKSA-N
XLogP1.40
TPSA106.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylpiperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylpiperidine-2-carboxamide?
The IUPAC name of (2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylpiperidine-2-carboxamide (CID 24821632) is (2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylpiperidine-2-carboxamide.
What is the SMILES notation for (2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylpiperidine-2-carboxamide?
The canonical SMILES for (2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylpiperidine-2-carboxamide is CN(C)C(=O)[C@@H]1CC[C@H](c2nc3c(-c4cnn(C)c4)cnn3c(N)c2Br)CN1.
What is the InChIKey of (2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylpiperidine-2-carboxamide?
The InChIKey is DBIJBCDHTPTTEX-GWCFXTLKSA-N. The full InChI is InChI=1S/C18H23BrN8O/c1-25(2)18(28)13-5-4-10(6-21-13)15-14(19)16(20)27-17(24-15)12(8-23-27)11-7-22-26(3)9-11/h7-10,13,21H,4-6,20H2,1-3H3/t10-,13-/m0/s1.
What are the key properties of (2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylpiperidine-2-carboxamide?
(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylpiperidine-2-carboxamide has a molecular weight of 447.34 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylpiperidine-2-carboxamide is sourced from PubChem (CID 24821632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).