N-[2-[4-amino-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide

C25H20N8O — CID 140740877

IUPACN-[2-[4-amino-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide
SMILES[C-]#[N+]C(=C)C(=O)N(CCn1nc(-c2ccc3cc[nH]c3c2)c2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C25H20N8O/c1-16(27-2)25(34)32(19-6-4-3-5-7-19)12-13-33-24-21(23(26)29-15-30-24)22(31-33)18-9-8-17-10-11-28-20(17)14-18/h3-11,14-15,28H,1,12-13H2,(H2,26,29,30)
InChIKeyQBZWHIKVXXZORG-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.02
Rot. Bonds6

About N-[2-[4-amino-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide

N-[2-[4-amino-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide (PubChem CID 140740877) has the molecular formula C25H20N8O and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[2-[4-amino-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-amino-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide
PubChem CID140740877
Molecular FormulaC25H20N8O
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC NameN-[2-[4-amino-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide
SMILES[C-]#[N+]C(=C)C(=O)N(CCn1nc(-c2ccc3cc[nH]c3c2)c2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C25H20N8O/c1-16(27-2)25(34)32(19-6-4-3-5-7-19)12-13-33-24-21(23(26)29-15-30-24)22(31-33)18-9-8-17-10-11-28-20(17)14-18/h3-11,14-15,28H,1,12-13H2,(H2,26,29,30)
InChIKeyQBZWHIKVXXZORG-UHFFFAOYSA-N
XLogP4.02
TPSA110.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-amino-3-(4-bromo-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide
CID 140740879
N-[2-[4-amino-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide
CID 140740852
N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 118063833
N-[2-[4-amino-3-[4-hydroxy-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 137091388
N-[2-[4-amino-3-[3-hydroxy-4-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 118063488
1-tert-butyl-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 152742610
N-[2-[4-amino-3-(3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylbenzamide
CID 118064216
N-[2-[4-amino-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide
CID 118063597
N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide
CID 118063629
N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-N-phenylprop-2-enamide
CID 118063723
3-(1H-indol-5-yl)-1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 177375608
1-[4-[2-[4-amino-3-(6-methyl-1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone
CID 177375622

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide?
The IUPAC name of N-[2-[4-amino-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide (CID 140740877) is N-[2-[4-amino-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide.
What is the SMILES notation for N-[2-[4-amino-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide?
The canonical SMILES for N-[2-[4-amino-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide is [C-]#[N+]C(=C)C(=O)N(CCn1nc(-c2ccc3cc[nH]c3c2)c2c(N)ncnc21)c1ccccc1.
What is the InChIKey of N-[2-[4-amino-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide?
The InChIKey is QBZWHIKVXXZORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N8O/c1-16(27-2)25(34)32(19-6-4-3-5-7-19)12-13-33-24-21(23(26)29-15-30-24)22(31-33)18-9-8-17-10-11-28-20(17)14-18/h3-11,14-15,28H,1,12-13H2,(H2,26,29,30).
What are the key properties of N-[2-[4-amino-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide?
N-[2-[4-amino-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide has a molecular weight of 448.49 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-amino-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide is sourced from PubChem (CID 140740877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).