(E)-N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]-2-(dimethylamino)but-2-enamide

C28H31N9O2 — CID 140869866

About (E)-N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]-2-(dimethylamino)but-2-enamide

(E)-N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]-2-(dimethylamino)but-2-enamide (PubChem CID 140869866) has the molecular formula C28H31N9O2 and a molecular weight of 525.62 g/mol. Its IUPAC name is (E)-N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]-2-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]-2-(dimethylamino)but-2-enamide
• PubChem CID: 140869866
• Molecular Formula: C28H31N9O2
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.26
• IUPAC Name: (E)-N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]-2-(dimethylamino)but-2-enamide
• SMILES: C/C=C(\C(=O)Nc1cccc(-c2nccc3c(N)nc(Nc4ccc(N5CCOCC5)nc4)nc23)c1)N(C)C
• InChI: InChI=1S/C28H31N9O2/c1-4-22(36(2)3)27(38)32-19-7-5-6-18(16-19)24-25-21(10-11-30-24)26(29)35-28(34-25)33-20-8-9-23(31-17-20)37-12-14-39-15-13-37/h4-11,16-17H,12-15H2,1-3H3,(H,32,38)(H3,29,33,34,35)/b22-4+
• InChIKey: CNFVIORFOZWNAD-LKNXVUQUSA-N
• XLogP: 3.65
• TPSA: 134.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]-2-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]-2-(dimethylamino)but-2-enamide (CID 140869866) is (E)-N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]-2-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]-2-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]-2-(dimethylamino)but-2-enamide is C/C=C(\C(=O)Nc1cccc(-c2nccc3c(N)nc(Nc4ccc(N5CCOCC5)nc4)nc23)c1)N(C)C.

What is the InChIKey of (E)-N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]-2-(dimethylamino)but-2-enamide?

The InChIKey is CNFVIORFOZWNAD-LKNXVUQUSA-N. The full InChI is InChI=1S/C28H31N9O2/c1-4-22(36(2)3)27(38)32-19-7-5-6-18(16-19)24-25-21(10-11-30-24)26(29)35-28(34-25)33-20-8-9-23(31-17-20)37-12-14-39-15-13-37/h4-11,16-17H,12-15H2,1-3H3,(H,32,38)(H3,29,33,34,35)/b22-4+.

What are the key properties of (E)-N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]-2-(dimethylamino)but-2-enamide?

(E)-N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]-2-(dimethylamino)but-2-enamide has a molecular weight of 525.62 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]-2-(dimethylamino)but-2-enamide is sourced from PubChem (CID 140869866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).