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

C17H18BrN5OS — CID 71748064

IUPAC(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-propan-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone
SMILESCC(C)c1nc2c(s1)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2
InChIInChI=1S/C17H18BrN5OS/c1-10(2)16-20-12-3-5-22(6-4-14(12)25-16)17(24)13-7-15-19-8-11(18)9-23(15)21-13/h7-10H,3-6H2,1-2H3
InChIKeyDINILBUSTAPYDB-UHFFFAOYSA-N
MW420.34 g/mol
LogP3.31
Rot. Bonds2

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

(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-propan-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone (PubChem CID 71748064) has the molecular formula C17H18BrN5OS and a molecular weight of 420.34 g/mol. Its IUPAC name is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-propan-2-yl-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-propan-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone
PubChem CID71748064
Molecular FormulaC17H18BrN5OS
Molecular Weight420.34 g/mol
Exact Mass419.04
IUPAC Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-propan-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone
SMILESCC(C)c1nc2c(s1)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2
InChIInChI=1S/C17H18BrN5OS/c1-10(2)16-20-12-3-5-22(6-4-14(12)25-16)17(24)13-7-15-19-8-11(18)9-23(15)21-13/h7-10H,3-6H2,1-2H3
InChIKeyDINILBUSTAPYDB-UHFFFAOYSA-N
XLogP3.31
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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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)-(1-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)-methanone
CID 71748082
(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-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
(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
6-(6-Bromo-pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-methyl-3,4,5,6,7,8-hexahydro-thiazolo[4,5-d]azepin-2-one
CID 71748083
N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 125523796
N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 132415420

Frequently Asked Questions

What is the IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-propan-2-yl-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-propan-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone (CID 71748064) is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-propan-2-yl-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-propan-2-yl-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-propan-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone is CC(C)c1nc2c(s1)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2.
What is the InChIKey of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-propan-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone?
The InChIKey is DINILBUSTAPYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5OS/c1-10(2)16-20-12-3-5-22(6-4-14(12)25-16)17(24)13-7-15-19-8-11(18)9-23(15)21-13/h7-10H,3-6H2,1-2H3.
What are the key properties of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-propan-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone?
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-propan-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone has a molecular weight of 420.34 g/mol, XLogP of 3.31, 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-propan-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone is sourced from PubChem (CID 71748064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).