IQCLYBVMUAAWRW-UHFFFAOYSA-N

Name: IQCLYBVMUAAWRW-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₂₁BrN₆O₂S — CID 58173402

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC6-bromo-5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

SMILESCS(=O)(=O)N1CCCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1

InChIInChI=1S/C21H21BrN6O2S/c1-31(29,30)27-8-4-6-14(12-27)19-18(22)20(23)28-21(26-19)16(11-25-28)15-9-13-5-2-3-7-17(13)24-10-15/h2-3,5,7,9-11,14H,4,6,8,12,23H2,1H3

InChIKeyIQCLYBVMUAAWRW-UHFFFAOYSA-N

MW501.41 g/mol

LogP3.43

Rot. Bonds3

About IQCLYBVMUAAWRW-UHFFFAOYSA-N

IQCLYBVMUAAWRW-UHFFFAOYSA-N (PubChem CID 58173402) has the molecular formula C₂₁H₂₁BrN₆O₂S and a molecular weight of 501.41 g/mol. Its IUPAC name is 6-bromo-5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name	IQCLYBVMUAAWRW-UHFFFAOYSA-N
PubChem CID	58173402
Molecular Formula	C₂₁H₂₁BrN₆O₂S
Molecular Weight	501.41 g/mol
Exact Mass	500.06
IUPAC Name	6-bromo-5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILES	CS(=O)(=O)N1CCCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1
InChI	InChI=1S/C21H21BrN6O2S/c1-31(29,30)27-8-4-6-14(12-27)19-18(22)20(23)28-21(26-19)16(11-25-28)15-9-13-5-2-3-7-17(13)24-10-15/h2-3,5,7,9-11,14H,4,6,8,12,23H2,1H3
InChIKey	IQCLYBVMUAAWRW-UHFFFAOYSA-N
XLogP	3.43
TPSA	106.48 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of IQCLYBVMUAAWRW-UHFFFAOYSA-N?

The IUPAC name of IQCLYBVMUAAWRW-UHFFFAOYSA-N (CID 58173402) is 6-bromo-5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for IQCLYBVMUAAWRW-UHFFFAOYSA-N?

The canonical SMILES for IQCLYBVMUAAWRW-UHFFFAOYSA-N is CS(=O)(=O)N1CCCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1.

What is the InChIKey of IQCLYBVMUAAWRW-UHFFFAOYSA-N?

The InChIKey is IQCLYBVMUAAWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O2S/c1-31(29,30)27-8-4-6-14(12-27)19-18(22)20(23)28-21(26-19)16(11-25-28)15-9-13-5-2-3-7-17(13)24-10-15/h2-3,5,7,9-11,14H,4,6,8,12,23H2,1H3.

What are the key properties of IQCLYBVMUAAWRW-UHFFFAOYSA-N?

IQCLYBVMUAAWRW-UHFFFAOYSA-N has a molecular weight of 501.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for IQCLYBVMUAAWRW-UHFFFAOYSA-N is sourced from PubChem (CID 58173402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 58173402 — identifiers, structure, computed properties (public domain)

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