[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

C23H24BrN7O2 — CID 21065896

IUPAC[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C23H24BrN7O2/c1-14-21(15(2)33-29-14)23(32)30-8-4-6-17(13-30)19-9-20(26-11-16-5-3-7-25-10-16)31-22(28-19)18(24)12-27-31/h3,5,7,9-10,12,17,26H,4,6,8,11,13H2,1-2H3
InChIKeyRTZSFLOOPQZSMU-UHFFFAOYSA-N
MW510.40 g/mol
LogP4.12
Rot. Bonds5

About [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (PubChem CID 21065896) has the molecular formula C23H24BrN7O2 and a molecular weight of 510.40 g/mol. Its IUPAC name is [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
PubChem CID21065896
Molecular FormulaC23H24BrN7O2
Molecular Weight510.40 g/mol
Exact Mass509.12
IUPAC Name[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C23H24BrN7O2/c1-14-21(15(2)33-29-14)23(32)30-8-4-6-17(13-30)19-9-20(26-11-16-5-3-7-25-10-16)31-22(28-19)18(24)12-27-31/h3,5,7,9-10,12,17,26H,4,6,8,11,13H2,1-2H3
InChIKeyRTZSFLOOPQZSMU-UHFFFAOYSA-N
XLogP4.12
TPSA101.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (CID 21065896) is [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is Cc1noc(C)c1C(=O)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.
What is the InChIKey of [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The InChIKey is RTZSFLOOPQZSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN7O2/c1-14-21(15(2)33-29-14)23(32)30-8-4-6-17(13-30)19-9-20(26-11-16-5-3-7-25-10-16)31-22(28-19)18(24)12-27-31/h3,5,7,9-10,12,17,26H,4,6,8,11,13H2,1-2H3.
What are the key properties of [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone has a molecular weight of 510.40 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 21065896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).