(E)-N-[(2S)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-methylpent-2-enamide

C27H26FN7O2 — CID 71472416

IUPAC(E)-N-[(2S)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-methylpent-2-enamide
SMILESCC(C)/C=C(\C#N)C(=O)N[C@@H](C)Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
InChIInChI=1S/C27H26FN7O2/c1-16(2)11-18(13-29)27(36)33-17(3)14-35-26-23(25(30)31-15-32-26)24(34-35)21-10-9-20(12-22(21)28)37-19-7-5-4-6-8-19/h4-12,15-17H,14H2,1-3H3,(H,33,36)(H2,30,31,32)/b18-11+/t17-/m0/s1
InChIKeyPWODFMKTYXDDTQ-SZLZGVTBSA-N
MW499.55 g/mol
LogP4.62
Rot. Bonds8

About (E)-N-[(2S)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-methylpent-2-enamide

(E)-N-[(2S)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-methylpent-2-enamide (PubChem CID 71472416) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is (E)-N-[(2S)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-methylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-methylpent-2-enamide
PubChem CID71472416
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name(E)-N-[(2S)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-methylpent-2-enamide
SMILESCC(C)/C=C(\C#N)C(=O)N[C@@H](C)Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
InChIInChI=1S/C27H26FN7O2/c1-16(2)11-18(13-29)27(36)33-17(3)14-35-26-23(25(30)31-15-32-26)24(34-35)21-10-9-20(12-22(21)28)37-19-7-5-4-6-8-19/h4-12,15-17H,14H2,1-3H3,(H,33,36)(H2,30,31,32)/b18-11+/t17-/m0/s1
InChIKeyPWODFMKTYXDDTQ-SZLZGVTBSA-N
XLogP4.62
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-methylpent-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-methylpent-2-enamide (CID 71472416) is (E)-N-[(2S)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-methylpent-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-methylpent-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-methylpent-2-enamide is CC(C)/C=C(\C#N)C(=O)N[C@@H](C)Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.
What is the InChIKey of (E)-N-[(2S)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-methylpent-2-enamide?
The InChIKey is PWODFMKTYXDDTQ-SZLZGVTBSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-16(2)11-18(13-29)27(36)33-17(3)14-35-26-23(25(30)31-15-32-26)24(34-35)21-10-9-20(12-22(21)28)37-19-7-5-4-6-8-19/h4-12,15-17H,14H2,1-3H3,(H,33,36)(H2,30,31,32)/b18-11+/t17-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-methylpent-2-enamide?
(E)-N-[(2S)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-methylpent-2-enamide has a molecular weight of 499.55 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-methylpent-2-enamide is sourced from PubChem (CID 71472416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).