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

C16H16BrN5O2S — CID 71748060

IUPAC(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[2-(methoxymethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone
SMILESCOCc1nc2c(s1)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2
InChIInChI=1S/C16H16BrN5O2S/c1-24-9-15-19-11-2-4-21(5-3-13(11)25-15)16(23)12-6-14-18-7-10(17)8-22(14)20-12/h6-8H,2-5,9H2,1H3
InChIKeyBRYPHYOGDVFMNH-UHFFFAOYSA-N
MW422.31 g/mol
LogP2.34
Rot. Bonds3

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

(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[2-(methoxymethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone (PubChem CID 71748060) has the molecular formula C16H16BrN5O2S and a molecular weight of 422.31 g/mol. Its IUPAC name is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[2-(methoxymethyl)-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-(methoxymethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone
PubChem CID71748060
Molecular FormulaC16H16BrN5O2S
Molecular Weight422.31 g/mol
Exact Mass421.02
IUPAC Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[2-(methoxymethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone
SMILESCOCc1nc2c(s1)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2
InChIInChI=1S/C16H16BrN5O2S/c1-24-9-15-19-11-2-4-21(5-3-13(11)25-15)16(23)12-6-14-18-7-10(17)8-22(14)20-12/h6-8H,2-5,9H2,1H3
InChIKeyBRYPHYOGDVFMNH-UHFFFAOYSA-N
XLogP2.34
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6-Bromo-pyrazolo[1,5-a]pyrimidin-2-yl)-(2-ethyl-4,5,7,8-tetrahydro-thiazolo[4,5-d]azepin-6-yl)-methanone
CID 71739469
(6-Chloro-pyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydro-thiazolo[4,5-d]azepin-6-yl)-methanone
CID 71748062
(6-Chloro-pyrazolo[1,5-a]pyrimidin-2-yl)-(2-methyl-4,5,7,8-tetrahydro-thiazolo[4,5-d]azepin-6-yl)-methanone
CID 71748065
(6-Bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone
CID 71748080
(6-Bromo-pyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydro-thiazolo[4,5-d]azepin-6-yl)-methanone
CID 71748045
(6-Bromo-pyrazolo[1,5-a]pyrimidin-2-yl)-(2-isopropyl-4,5,7,8-tetrahydro-thiazolo[4,5-d]azepin-6-yl)-methanone
CID 71748064
(6-Chloro-pyrazolo[1,5-a]pyrimidin-2-yl)-(2-isopropyl-4,5,7,8-tetrahydro-thiazolo[4,5-d]azepin-6-yl)-methanone
CID 71748085
(6-Methylpyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone
CID 71748061
[5-Methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone
CID 89830261
(6-Chloropyrazolo[1,5-a]pyrimidin-2-yl)-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone
CID 145644035
N,5,7-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 70760862
N-Methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrazolo[1,5-A]pyrimidine-2-carboxamide
CID 91831110

Frequently Asked Questions

What is the IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[2-(methoxymethyl)-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-(methoxymethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone (CID 71748060) is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[2-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone is COCc1nc2c(s1)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2.
What is the InChIKey of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[2-(methoxymethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone?
The InChIKey is BRYPHYOGDVFMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O2S/c1-24-9-15-19-11-2-4-21(5-3-13(11)25-15)16(23)12-6-14-18-7-10(17)8-22(14)20-12/h6-8H,2-5,9H2,1H3.
What are the key properties of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[2-(methoxymethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone?
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[2-(methoxymethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone has a molecular weight of 422.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[2-(methoxymethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone is sourced from PubChem (CID 71748060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).