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

C30H31FN8O2 — CID 72714895

IUPAC(E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile
SMILESCNC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
InChIInChI=1S/C30H31FN8O2/c1-30(2,34-3)15-19(16-32)29(40)38-13-7-8-20(38)17-39-28-25(27(33)35-18-36-28)26(37-39)23-12-11-22(14-24(23)31)41-21-9-5-4-6-10-21/h4-6,9-12,14-15,18,20,34H,7-8,13,17H2,1-3H3,(H2,33,35,36)/b19-15+/t20-/m0/s1
InChIKeyPUFSHOBLKSMSCP-ZAQQZEBGSA-N
MW554.63 g/mol
LogP4.45
Rot. Bonds8

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

(E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile (PubChem CID 72714895) has the molecular formula C30H31FN8O2 and a molecular weight of 554.63 g/mol. Its IUPAC name is (E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile
PubChem CID72714895
Molecular FormulaC30H31FN8O2
Molecular Weight554.63 g/mol
Exact Mass554.26
IUPAC Name(E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile
SMILESCNC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
InChIInChI=1S/C30H31FN8O2/c1-30(2,34-3)15-19(16-32)29(40)38-13-7-8-20(38)17-39-28-25(27(33)35-18-36-28)26(37-39)23-12-11-22(14-24(23)31)41-21-9-5-4-6-10-21/h4-6,9-12,14-15,18,20,34H,7-8,13,17H2,1-3H3,(H2,33,35,36)/b19-15+/t20-/m0/s1
InChIKeyPUFSHOBLKSMSCP-ZAQQZEBGSA-N
XLogP4.45
TPSA134.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 54.45
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)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile?
The IUPAC name of (E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile (CID 72714895) is (E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile.
What is the SMILES notation for (E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile?
The canonical SMILES for (E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile is CNC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.
What is the InChIKey of (E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile?
The InChIKey is PUFSHOBLKSMSCP-ZAQQZEBGSA-N. The full InChI is InChI=1S/C30H31FN8O2/c1-30(2,34-3)15-19(16-32)29(40)38-13-7-8-20(38)17-39-28-25(27(33)35-18-36-28)26(37-39)23-12-11-22(14-24(23)31)41-21-9-5-4-6-10-21/h4-6,9-12,14-15,18,20,34H,7-8,13,17H2,1-3H3,(H2,33,35,36)/b19-15+/t20-/m0/s1.
What are the key properties of (E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile?
(E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile has a molecular weight of 554.63 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile is sourced from PubChem (CID 72714895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).