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

C28H31N9O2 — CID 118162848

About (E)-N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]-4-(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]-4-(dimethylamino)but-2-enamide (PubChem CID 118162848) 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]-4-(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]-4-(dimethylamino)but-2-enamide
• PubChem CID: 118162848
• 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]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1cccc(-c2nccc3c(N)nc(Nc4ccc(N5CCOCC5)nc4)nc23)c1
• InChI: InChI=1S/C28H31N9O2/c1-36(2)12-4-7-24(38)32-20-6-3-5-19(17-20)25-26-22(10-11-30-25)27(29)35-28(34-26)33-21-8-9-23(31-18-21)37-13-15-39-16-14-37/h3-11,17-18H,12-16H2,1-2H3,(H,32,38)(H3,29,33,34,35)/b7-4+
• InChIKey: QRLVUCCLCOWIAK-QPJJXVBHSA-N
• XLogP: 3.31
• TPSA: 134.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	3.31
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]-4-(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]-4-(dimethylamino)but-2-enamide (CID 118162848) is (E)-N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]-4-(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]-4-(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]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc(-c2nccc3c(N)nc(Nc4ccc(N5CCOCC5)nc4)nc23)c1.

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]-4-(dimethylamino)but-2-enamide?

The InChIKey is QRLVUCCLCOWIAK-QPJJXVBHSA-N. The full InChI is InChI=1S/C28H31N9O2/c1-36(2)12-4-7-24(38)32-20-6-3-5-19(17-20)25-26-22(10-11-30-25)27(29)35-28(34-26)33-21-8-9-23(31-18-21)37-13-15-39-16-14-37/h3-11,17-18H,12-16H2,1-2H3,(H,32,38)(H3,29,33,34,35)/b7-4+.

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]-4-(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]-4-(dimethylamino)but-2-enamide has a molecular weight of 525.62 g/mol, XLogP of 3.31, 8 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]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 118162848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).