N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide

C20H19N7O — CID 130313805

IUPACN-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cn2ncc3cnc(NC4=CC(C)N=C4)nc32)c1
InChIInChI=1S/C20H19N7O/c1-3-18(28)24-16-6-4-5-14(8-16)12-27-19-15(10-23-27)9-22-20(26-19)25-17-7-13(2)21-11-17/h3-11,13H,1,12H2,2H3,(H,24,28)(H,22,25,26)
InChIKeyLOGISYYNBHURJY-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.77
Rot. Bonds6

About N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide

N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 130313805) has the molecular formula C20H19N7O and a molecular weight of 373.42 g/mol. Its IUPAC name is N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
PubChem CID130313805
Molecular FormulaC20H19N7O
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC NameN-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cn2ncc3cnc(NC4=CC(C)N=C4)nc32)c1
InChIInChI=1S/C20H19N7O/c1-3-18(28)24-16-6-4-5-14(8-16)12-27-19-15(10-23-27)9-22-20(26-19)25-17-7-13(2)21-11-17/h3-11,13H,1,12H2,2H3,(H,24,28)(H,22,25,26)
InChIKeyLOGISYYNBHURJY-UHFFFAOYSA-N
XLogP2.77
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 146478990
N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]prop-2-enamide
CID 169173098
1-[3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-3-en-2-one
CID 163840426
1-[(3-iodophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 66765269
N-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]prop-2-enamide
CID 155568028
N-[3-[[6-cyano-7-oxo-2-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
CID 151822131
N-[4-[[6-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-2-enamide
CID 162774428
N-[3-[[5,5-dimethyl-2-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
CID 144952655
N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 144952672
2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide
CID 89432607
N-[3-[6-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 171500357
N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
CID 126501952

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide (CID 130313805) is N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Cn2ncc3cnc(NC4=CC(C)N=C4)nc32)c1.
What is the InChIKey of N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is LOGISYYNBHURJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O/c1-3-18(28)24-16-6-4-5-14(8-16)12-27-19-15(10-23-27)9-22-20(26-19)25-17-7-13(2)21-11-17/h3-11,13H,1,12H2,2H3,(H,24,28)(H,22,25,26).
What are the key properties of N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide?
N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 373.42 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 130313805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).