(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-morpholin-4-ylbut-2-enamide

C30H29N5O4 — CID 71092946

IUPAC(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-morpholin-4-ylbut-2-enamide
SMILESNc1ncnc(Oc2cccc(NC(=O)/C=C/CN3CCOCC3)c2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H29N5O4/c31-29-28(22-11-13-25(14-12-22)38-24-7-2-1-3-8-24)30(33-21-32-29)39-26-9-4-6-23(20-26)34-27(36)10-5-15-35-16-18-37-19-17-35/h1-14,20-21H,15-19H2,(H,34,36)(H2,31,32,33)/b10-5+
InChIKeyFDSPGZVZQQLUQR-BJMVGYQFSA-N
MW523.59 g/mol
LogP5.14
Rot. Bonds9

About (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-morpholin-4-ylbut-2-enamide

(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-morpholin-4-ylbut-2-enamide (PubChem CID 71092946) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-morpholin-4-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-morpholin-4-ylbut-2-enamide
PubChem CID71092946
Molecular FormulaC30H29N5O4
Molecular Weight523.59 g/mol
Exact Mass523.22
IUPAC Name(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-morpholin-4-ylbut-2-enamide
SMILESNc1ncnc(Oc2cccc(NC(=O)/C=C/CN3CCOCC3)c2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H29N5O4/c31-29-28(22-11-13-25(14-12-22)38-24-7-2-1-3-8-24)30(33-21-32-29)39-26-9-4-6-23(20-26)34-27(36)10-5-15-35-16-18-37-19-17-35/h1-14,20-21H,15-19H2,(H,34,36)(H2,31,32,33)/b10-5+
InChIKeyFDSPGZVZQQLUQR-BJMVGYQFSA-N
XLogP5.14
TPSA111.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 55.14
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-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-morpholin-4-ylbut-2-enamide?
The IUPAC name of (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-morpholin-4-ylbut-2-enamide (CID 71092946) is (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-morpholin-4-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-morpholin-4-ylbut-2-enamide?
The canonical SMILES for (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-morpholin-4-ylbut-2-enamide is Nc1ncnc(Oc2cccc(NC(=O)/C=C/CN3CCOCC3)c2)c1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-morpholin-4-ylbut-2-enamide?
The InChIKey is FDSPGZVZQQLUQR-BJMVGYQFSA-N. The full InChI is InChI=1S/C30H29N5O4/c31-29-28(22-11-13-25(14-12-22)38-24-7-2-1-3-8-24)30(33-21-32-29)39-26-9-4-6-23(20-26)34-27(36)10-5-15-35-16-18-37-19-17-35/h1-14,20-21H,15-19H2,(H,34,36)(H2,31,32,33)/b10-5+.
What are the key properties of (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-morpholin-4-ylbut-2-enamide?
(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-morpholin-4-ylbut-2-enamide has a molecular weight of 523.59 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 71092946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).