(E)-N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-4-(dimethylamino)but-2-enamide

C28H30N6O2 — CID 134551077

IUPAC(E)-N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)N[C@@H]1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C28H30N6O2/c1-33(2)16-6-9-24(35)32-20-12-15-23-25(26-27(29)30-18-31-28(26)34(23)17-20)19-10-13-22(14-11-19)36-21-7-4-3-5-8-21/h3-11,13-14,18,20H,12,15-17H2,1-2H3,(H,32,35)(H2,29,30,31)/b9-6+/t20-/m1/s1
InChIKeyPZWFSBGEZWBPCO-AQDCRGGLSA-N
MW482.59 g/mol
LogP4.02
Rot. Bonds7

About (E)-N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 134551077) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is (E)-N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-4-(dimethylamino)but-2-enamide
PubChem CID134551077
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name(E)-N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)N[C@@H]1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C28H30N6O2/c1-33(2)16-6-9-24(35)32-20-12-15-23-25(26-27(29)30-18-31-28(26)34(23)17-20)19-10-13-22(14-11-19)36-21-7-4-3-5-8-21/h3-11,13-14,18,20H,12,15-17H2,1-2H3,(H,32,35)(H2,29,30,31)/b9-6+/t20-/m1/s1
InChIKeyPZWFSBGEZWBPCO-AQDCRGGLSA-N
XLogP4.02
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-4-(dimethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-4-(dimethylamino)but-2-enamide (CID 134551077) is (E)-N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)N[C@@H]1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1.
What is the InChIKey of (E)-N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is PZWFSBGEZWBPCO-AQDCRGGLSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-33(2)16-6-9-24(35)32-20-12-15-23-25(26-27(29)30-18-31-28(26)34(23)17-20)19-10-13-22(14-11-19)36-21-7-4-3-5-8-21/h3-11,13-14,18,20H,12,15-17H2,1-2H3,(H,32,35)(H2,29,30,31)/b9-6+/t20-/m1/s1.
What are the key properties of (E)-N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 482.59 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 134551077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).