(E)-4-amino-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile

C29H29FN8O2 — CID 72714800

IUPAC(E)-4-amino-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
SMILESCC(C)(N)/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
InChIInChI=1S/C29H29FN8O2/c1-29(2,33)14-18(15-31)28(39)37-12-6-7-19(37)16-38-27-24(26(32)34-17-35-27)25(36-38)22-11-10-21(13-23(22)30)40-20-8-4-3-5-9-20/h3-5,8-11,13-14,17,19H,6-7,12,16,33H2,1-2H3,(H2,32,34,35)/b18-14+/t19-/m0/s1
InChIKeyIDJHMBKQEPOZBR-ZSFFSCSXSA-N
MW540.60 g/mol
LogP4.19
Rot. Bonds7

About (E)-4-amino-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile

(E)-4-amino-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile (PubChem CID 72714800) has the molecular formula C29H29FN8O2 and a molecular weight of 540.60 g/mol. Its IUPAC name is (E)-4-amino-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-4-amino-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
PubChem CID72714800
Molecular FormulaC29H29FN8O2
Molecular Weight540.60 g/mol
Exact Mass540.24
IUPAC Name(E)-4-amino-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
SMILESCC(C)(N)/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
InChIInChI=1S/C29H29FN8O2/c1-29(2,33)14-18(15-31)28(39)37-12-6-7-19(37)16-38-27-24(26(32)34-17-35-27)25(36-38)22-11-10-21(13-23(22)30)40-20-8-4-3-5-9-20/h3-5,8-11,13-14,17,19H,6-7,12,16,33H2,1-2H3,(H2,32,34,35)/b18-14+/t19-/m0/s1
InChIKeyIDJHMBKQEPOZBR-ZSFFSCSXSA-N
XLogP4.19
TPSA148.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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)-4-amino-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?
The IUPAC name of (E)-4-amino-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile (CID 72714800) is (E)-4-amino-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile.
What is the SMILES notation for (E)-4-amino-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?
The canonical SMILES for (E)-4-amino-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile is CC(C)(N)/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.
What is the InChIKey of (E)-4-amino-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?
The InChIKey is IDJHMBKQEPOZBR-ZSFFSCSXSA-N. The full InChI is InChI=1S/C29H29FN8O2/c1-29(2,33)14-18(15-31)28(39)37-12-6-7-19(37)16-38-27-24(26(32)34-17-35-27)25(36-38)22-11-10-21(13-23(22)30)40-20-8-4-3-5-9-20/h3-5,8-11,13-14,17,19H,6-7,12,16,33H2,1-2H3,(H2,32,34,35)/b18-14+/t19-/m0/s1.
What are the key properties of (E)-4-amino-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?
(E)-4-amino-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile has a molecular weight of 540.60 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile is sourced from PubChem (CID 72714800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).