N-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]prop-2-enamide

C15H13BrN6O — CID 155568028

IUPACN-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cn2nc(Br)c3c(N)ncnc32)c1
InChIInChI=1S/C15H13BrN6O/c1-2-11(23)20-10-5-3-4-9(6-10)7-22-15-12(13(16)21-22)14(17)18-8-19-15/h2-6,8H,1,7H2,(H,20,23)(H2,17,18,19)
InChIKeyVYFMPYQADWSUHP-UHFFFAOYSA-N
MW373.21 g/mol
LogP2.34
Rot. Bonds4

About N-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]prop-2-enamide

N-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]prop-2-enamide (PubChem CID 155568028) has the molecular formula C15H13BrN6O and a molecular weight of 373.21 g/mol. Its IUPAC name is N-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]prop-2-enamide
PubChem CID155568028
Molecular FormulaC15H13BrN6O
Molecular Weight373.21 g/mol
Exact Mass372.03
IUPAC NameN-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cn2nc(Br)c3c(N)ncnc32)c1
InChIInChI=1S/C15H13BrN6O/c1-2-11(23)20-10-5-3-4-9(6-10)7-22-15-12(13(16)21-22)14(17)18-8-19-15/h2-6,8H,1,7H2,(H,20,23)(H2,17,18,19)
InChIKeyVYFMPYQADWSUHP-UHFFFAOYSA-N
XLogP2.34
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoic acid
CID 123706835
1-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea
CID 58506752
(2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
CID 79024231
N-[3-[6-amino-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 71473852
N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 130313805
(E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide
CID 71263114
2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119852264
2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 107904129
N-[3-[[5,5-dimethyl-2-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
CID 144952655
N-[4-[4-amino-5-(3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155309539
N-[3-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 146478990
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]prop-2-enamide (CID 155568028) is N-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Cn2nc(Br)c3c(N)ncnc32)c1.
What is the InChIKey of N-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]prop-2-enamide?
The InChIKey is VYFMPYQADWSUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN6O/c1-2-11(23)20-10-5-3-4-9(6-10)7-22-15-12(13(16)21-22)14(17)18-8-19-15/h2-6,8H,1,7H2,(H,20,23)(H2,17,18,19).
What are the key properties of N-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]prop-2-enamide?
N-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 373.21 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 155568028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).