N-[2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]butanamide

C12H17BrN6O — CID 75369701

IUPACN-[2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]butanamide
SMILESCCCC(=O)NCCNc1ncnc2c1c(Br)nn2C
InChIInChI=1S/C12H17BrN6O/c1-3-4-8(20)14-5-6-15-11-9-10(13)18-19(2)12(9)17-7-16-11/h7H,3-6H2,1-2H3,(H,14,20)(H,15,16,17)
InChIKeyNLNMJSHXBKAYNT-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.45
Rot. Bonds6

About N-[2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]butanamide

N-[2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]butanamide (PubChem CID 75369701) has the molecular formula C12H17BrN6O and a molecular weight of 341.21 g/mol. Its IUPAC name is N-[2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]butanamide.

Molecular Properties

Compound NameN-[2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]butanamide
PubChem CID75369701
Molecular FormulaC12H17BrN6O
Molecular Weight341.21 g/mol
Exact Mass340.06
IUPAC NameN-[2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]butanamide
SMILESCCCC(=O)NCCNc1ncnc2c1c(Br)nn2C
InChIInChI=1S/C12H17BrN6O/c1-3-4-8(20)14-5-6-15-11-9-10(13)18-19(2)12(9)17-7-16-11/h7H,3-6H2,1-2H3,(H,14,20)(H,15,16,17)
InChIKeyNLNMJSHXBKAYNT-UHFFFAOYSA-N
XLogP1.45
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 141523776
3-[4-(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile
CID 155512704
3-[3-[(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile
CID 155513637
3-[3-(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile
CID 155527492
3-[4-[(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile
CID 155552133
N-(2-aminoethyl)-3-bromo-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 50989011
3-methyl-N-(2-(4-(pyrrolidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)butanamide
CID 42099663
N-(2-(4-(pyrrolidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)cyclopropanecarboxamide
CID 42099678
1-(1-Methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one
CID 26021297
3-[(3-Bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 133311203
1-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133331681
1-[4-[[(3-Bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 133346960

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]butanamide?
The IUPAC name of N-[2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]butanamide (CID 75369701) is N-[2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]butanamide.
What is the SMILES notation for N-[2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]butanamide?
The canonical SMILES for N-[2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]butanamide is CCCC(=O)NCCNc1ncnc2c1c(Br)nn2C.
What is the InChIKey of N-[2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]butanamide?
The InChIKey is NLNMJSHXBKAYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN6O/c1-3-4-8(20)14-5-6-15-11-9-10(13)18-19(2)12(9)17-7-16-11/h7H,3-6H2,1-2H3,(H,14,20)(H,15,16,17).
What are the key properties of N-[2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]butanamide?
N-[2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]butanamide has a molecular weight of 341.21 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]butanamide is sourced from PubChem (CID 75369701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).