1-[3-cyano-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-2-(methylamino)phenyl]ethylideneazanium

C29H36N9O2+ — CID 142514468

About 1-[3-cyano-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-2-(methylamino)phenyl]ethylideneazanium

1-[3-cyano-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-2-(methylamino)phenyl]ethylideneazanium (PubChem CID 142514468) has the molecular formula C29H36N9O2+ and a molecular weight of 542.67 g/mol. Its IUPAC name is 1-[3-cyano-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-2-(methylamino)phenyl]ethylideneazanium.

Molecular Properties

• Compound Name: 1-[3-cyano-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-2-(methylamino)phenyl]ethylideneazanium
• PubChem CID: 142514468
• Molecular Formula: C29H36N9O2+
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.30
• IUPAC Name: 1-[3-cyano-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-2-(methylamino)phenyl]ethylideneazanium
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cc(C#N)c(NC)c(C(C)=[NH2+])c3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H35N9O2/c1-8-27(39)34-23-15-24(26(40-7)16-25(23)38(6)12-11-37(4)5)36-29-33-10-9-22(35-29)19-13-20(17-30)28(32-3)21(14-19)18(2)31/h8-10,13-16,31-32H,1,11-12H2,2-7H3,(H,34,39)(H,33,35,36)/p+1
• InChIKey: WHTCWPCDDVKVRR-UHFFFAOYSA-O
• XLogP: 2.50
• TPSA: 144.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-2-(methylamino)phenyl]ethylideneazanium?

The IUPAC name of 1-[3-cyano-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-2-(methylamino)phenyl]ethylideneazanium (CID 142514468) is 1-[3-cyano-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-2-(methylamino)phenyl]ethylideneazanium.

What is the SMILES notation for 1-[3-cyano-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-2-(methylamino)phenyl]ethylideneazanium?

The canonical SMILES for 1-[3-cyano-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-2-(methylamino)phenyl]ethylideneazanium is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(C#N)c(NC)c(C(C)=[NH2+])c3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of 1-[3-cyano-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-2-(methylamino)phenyl]ethylideneazanium?

The InChIKey is WHTCWPCDDVKVRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H35N9O2/c1-8-27(39)34-23-15-24(26(40-7)16-25(23)38(6)12-11-37(4)5)36-29-33-10-9-22(35-29)19-13-20(17-30)28(32-3)21(14-19)18(2)31/h8-10,13-16,31-32H,1,11-12H2,2-7H3,(H,34,39)(H,33,35,36)/p+1.

What are the key properties of 1-[3-cyano-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-2-(methylamino)phenyl]ethylideneazanium?

1-[3-cyano-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-2-(methylamino)phenyl]ethylideneazanium has a molecular weight of 542.67 g/mol, XLogP of 2.50, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-cyano-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-2-(methylamino)phenyl]ethylideneazanium is sourced from PubChem (CID 142514468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).