(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone

C16H16BrN5OS — CID 71739469

IUPAC(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone
SMILESCCc1nc2c(s1)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2
InChIInChI=1S/C16H16BrN5OS/c1-2-15-19-11-3-5-21(6-4-13(11)24-15)16(23)12-7-14-18-8-10(17)9-22(14)20-12/h7-9H,2-6H2,1H3
InChIKeyOEYKQCOFIDDHKA-UHFFFAOYSA-N
MW406.31 g/mol
LogP2.75
Rot. Bonds2

About (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone

(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone (PubChem CID 71739469) has the molecular formula C16H16BrN5OS and a molecular weight of 406.31 g/mol. Its IUPAC name is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone.

Molecular Properties

Compound Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone
PubChem CID71739469
Molecular FormulaC16H16BrN5OS
Molecular Weight406.31 g/mol
Exact Mass405.03
IUPAC Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone
SMILESCCc1nc2c(s1)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2
InChIInChI=1S/C16H16BrN5OS/c1-2-15-19-11-3-5-21(6-4-13(11)24-15)16(23)12-7-14-18-8-10(17)9-22(14)20-12/h7-9H,2-6H2,1H3
InChIKeyOEYKQCOFIDDHKA-UHFFFAOYSA-N
XLogP2.75
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone?
The IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone (CID 71739469) is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone.
What is the SMILES notation for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone?
The canonical SMILES for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone is CCc1nc2c(s1)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2.
What is the InChIKey of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone?
The InChIKey is OEYKQCOFIDDHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5OS/c1-2-15-19-11-3-5-21(6-4-13(11)24-15)16(23)12-7-14-18-8-10(17)9-22(14)20-12/h7-9H,2-6H2,1H3.
What are the key properties of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone?
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone has a molecular weight of 406.31 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone is sourced from PubChem (CID 71739469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).