4-[2-(3-bromopyrazol-1-yl)-9-methyl-8-pyridin-4-ylpurin-6-yl]morpholine

C18H17BrN8O — CID 168921204

IUPAC4-[2-(3-bromopyrazol-1-yl)-9-methyl-8-pyridin-4-ylpurin-6-yl]morpholine
SMILESCn1c(-c2ccncc2)nc2c(N3CCOCC3)nc(-n3ccc(Br)n3)nc21
InChIInChI=1S/C18H17BrN8O/c1-25-15(12-2-5-20-6-3-12)21-14-16(25)22-18(27-7-4-13(19)24-27)23-17(14)26-8-10-28-11-9-26/h2-7H,8-11H2,1H3
InChIKeyNEQFKTFCUHJRTC-UHFFFAOYSA-N
MW441.29 g/mol
LogP2.21
Rot. Bonds3

About 4-[2-(3-bromopyrazol-1-yl)-9-methyl-8-pyridin-4-ylpurin-6-yl]morpholine

4-[2-(3-bromopyrazol-1-yl)-9-methyl-8-pyridin-4-ylpurin-6-yl]morpholine (PubChem CID 168921204) has the molecular formula C18H17BrN8O and a molecular weight of 441.29 g/mol. Its IUPAC name is 4-[2-(3-bromopyrazol-1-yl)-9-methyl-8-pyridin-4-ylpurin-6-yl]morpholine.

Molecular Properties

Compound Name4-[2-(3-bromopyrazol-1-yl)-9-methyl-8-pyridin-4-ylpurin-6-yl]morpholine
PubChem CID168921204
Molecular FormulaC18H17BrN8O
Molecular Weight441.29 g/mol
Exact Mass440.07
IUPAC Name4-[2-(3-bromopyrazol-1-yl)-9-methyl-8-pyridin-4-ylpurin-6-yl]morpholine
SMILESCn1c(-c2ccncc2)nc2c(N3CCOCC3)nc(-n3ccc(Br)n3)nc21
InChIInChI=1S/C18H17BrN8O/c1-25-15(12-2-5-20-6-3-12)21-14-16(25)22-18(27-7-4-13(19)24-27)23-17(14)26-8-10-28-11-9-26/h2-7H,8-11H2,1H3
InChIKeyNEQFKTFCUHJRTC-UHFFFAOYSA-N
XLogP2.21
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-(1-ethylpyrazol-3-yl)-9-methyl-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921077
4-[9-ethyl-2-[3-(oxan-4-yl)pyrazol-1-yl]-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168920984
N'-hydroxy-9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurine-2-carboximidamide
CID 162379149
4-[9-(methylsulfinylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921212
4-[9-(methylsulfonylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921591
4-[9-(cyclopropylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168920940
4-[9-methyl-2-morpholin-4-yl-8-(1H-pyrazol-5-yl)purin-6-yl]morpholine
CID 168920860
4-[9-methyl-8-pyridin-2-yl-2-(3-pyrrolidin-3-ylpyrazol-1-yl)purin-6-yl]morpholine
CID 168921313
4-[9-ethyl-2-(4-methoxypyrazol-1-yl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921657
1-[1-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrazol-4-yl]cyclobutan-1-ol
CID 168921646
4-[9-ethyl-2-(5-methylindazol-1-yl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921287
9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurine-2-carboxylic acid
CID 168920808

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromopyrazol-1-yl)-9-methyl-8-pyridin-4-ylpurin-6-yl]morpholine?
The IUPAC name of 4-[2-(3-bromopyrazol-1-yl)-9-methyl-8-pyridin-4-ylpurin-6-yl]morpholine (CID 168921204) is 4-[2-(3-bromopyrazol-1-yl)-9-methyl-8-pyridin-4-ylpurin-6-yl]morpholine.
What is the SMILES notation for 4-[2-(3-bromopyrazol-1-yl)-9-methyl-8-pyridin-4-ylpurin-6-yl]morpholine?
The canonical SMILES for 4-[2-(3-bromopyrazol-1-yl)-9-methyl-8-pyridin-4-ylpurin-6-yl]morpholine is Cn1c(-c2ccncc2)nc2c(N3CCOCC3)nc(-n3ccc(Br)n3)nc21.
What is the InChIKey of 4-[2-(3-bromopyrazol-1-yl)-9-methyl-8-pyridin-4-ylpurin-6-yl]morpholine?
The InChIKey is NEQFKTFCUHJRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN8O/c1-25-15(12-2-5-20-6-3-12)21-14-16(25)22-18(27-7-4-13(19)24-27)23-17(14)26-8-10-28-11-9-26/h2-7H,8-11H2,1H3.
What are the key properties of 4-[2-(3-bromopyrazol-1-yl)-9-methyl-8-pyridin-4-ylpurin-6-yl]morpholine?
4-[2-(3-bromopyrazol-1-yl)-9-methyl-8-pyridin-4-ylpurin-6-yl]morpholine has a molecular weight of 441.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromopyrazol-1-yl)-9-methyl-8-pyridin-4-ylpurin-6-yl]morpholine is sourced from PubChem (CID 168921204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).