1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone

C23H23BrN6OS — CID 21065341

IUPAC1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C23H23BrN6OS/c24-19-14-27-30-21(26-13-16-4-1-7-25-12-16)11-20(28-23(19)30)17-5-2-8-29(15-17)22(31)10-18-6-3-9-32-18/h1,3-4,6-7,9,11-12,14,17,26H,2,5,8,10,13,15H2
InChIKeyRJRSKVHZWKIGMB-UHFFFAOYSA-N
MW511.45 g/mol
LogP4.51
Rot. Bonds6

About 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone

1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 21065341) has the molecular formula C23H23BrN6OS and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID21065341
Molecular FormulaC23H23BrN6OS
Molecular Weight511.45 g/mol
Exact Mass510.08
IUPAC Name1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C23H23BrN6OS/c24-19-14-27-30-21(26-13-16-4-1-7-25-12-16)11-20(28-23(19)30)17-5-2-8-29(15-17)22(31)10-18-6-3-9-32-18/h1,3-4,6-7,9,11-12,14,17,26H,2,5,8,10,13,15H2
InChIKeyRJRSKVHZWKIGMB-UHFFFAOYSA-N
XLogP4.51
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (CID 21065341) is 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.
What is the InChIKey of 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is RJRSKVHZWKIGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN6OS/c24-19-14-27-30-21(26-13-16-4-1-7-25-12-16)11-20(28-23(19)30)17-5-2-8-29(15-17)22(31)10-18-6-3-9-32-18/h1,3-4,6-7,9,11-12,14,17,26H,2,5,8,10,13,15H2.
What are the key properties of 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 511.45 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 21065341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).