(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-(dimethylamino)but-2-enamide

C29H33N7O2 — CID 25024093

IUPAC(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C29H33N7O2/c1-35(2)18-6-9-25(37)33-21-12-14-22(15-13-21)36-29-26(28(30)31-19-32-29)27(34-36)20-10-16-24(17-11-20)38-23-7-4-3-5-8-23/h3-11,16-17,19,21-22H,12-15,18H2,1-2H3,(H,33,37)(H2,30,31,32)/b9-6+
InChIKeySYFFKWAKQHJCOM-RMKNXTFCSA-N
MW511.63 g/mol
LogP4.59
Rot. Bonds8

About (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-(dimethylamino)but-2-enamide (PubChem CID 25024093) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-(dimethylamino)but-2-enamide
PubChem CID25024093
Molecular FormulaC29H33N7O2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC Name(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C29H33N7O2/c1-35(2)18-6-9-25(37)33-21-12-14-22(15-13-21)36-29-26(28(30)31-19-32-29)27(34-36)20-10-16-24(17-11-20)38-23-7-4-3-5-8-23/h3-11,16-17,19,21-22H,12-15,18H2,1-2H3,(H,33,37)(H2,30,31,32)/b9-6+
InChIKeySYFFKWAKQHJCOM-RMKNXTFCSA-N
XLogP4.59
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-(dimethylamino)but-2-enamide (CID 25024093) is (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is SYFFKWAKQHJCOM-RMKNXTFCSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-35(2)18-6-9-25(37)33-21-12-14-22(15-13-21)36-29-26(28(30)31-19-32-29)27(34-36)20-10-16-24(17-11-20)38-23-7-4-3-5-8-23/h3-11,16-17,19,21-22H,12-15,18H2,1-2H3,(H,33,37)(H2,30,31,32)/b9-6+.
What are the key properties of (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 511.63 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 25024093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).