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

C28H31N9O3 — CID 118163028

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

(E)-4-(dimethylamino)-N-[2-[2-[[6-[2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]but-2-enamide (PubChem CID 118163028) has the molecular formula C28H31N9O3 and a molecular weight of 541.62 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2-[2-[[6-[2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[2-[2-[[6-[2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]but-2-enamide
• PubChem CID: 118163028
• Molecular Formula: C28H31N9O3
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.25
• IUPAC Name: (E)-4-(dimethylamino)-N-[2-[2-[[6-[2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1ccnc(-c2nccc3cnc(Nc4ccc(N5CCOC(CO)C5)nc4)nc23)c1
• InChI: InChI=1S/C28H31N9O3/c1-36(2)11-3-4-25(39)33-20-8-10-29-23(14-20)27-26-19(7-9-30-27)15-32-28(35-26)34-21-5-6-24(31-16-21)37-12-13-40-22(17-37)18-38/h3-10,14-16,22,38H,11-13,17-18H2,1-2H3,(H,29,33,39)(H,32,34,35)/b4-3+
• InChIKey: YVKMDIJFDBCEKC-ONEGZZNKSA-N
• XLogP: 2.48
• TPSA: 141.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-4-(dimethylamino)-N-[2-[2-[[6-[2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]but-2-enamide (CID 118163028) is (E)-4-(dimethylamino)-N-[2-[2-[[6-[2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]but-2-enamide.

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

The canonical SMILES for (E)-4-(dimethylamino)-N-[2-[2-[[6-[2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccnc(-c2nccc3cnc(Nc4ccc(N5CCOC(CO)C5)nc4)nc23)c1.

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

The InChIKey is YVKMDIJFDBCEKC-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H31N9O3/c1-36(2)11-3-4-25(39)33-20-8-10-29-23(14-20)27-26-19(7-9-30-27)15-32-28(35-26)34-21-5-6-24(31-16-21)37-12-13-40-22(17-37)18-38/h3-10,14-16,22,38H,11-13,17-18H2,1-2H3,(H,29,33,39)(H,32,34,35)/b4-3+.

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

(E)-4-(dimethylamino)-N-[2-[2-[[6-[2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]but-2-enamide has a molecular weight of 541.62 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[2-[2-[[6-[2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]but-2-enamide is sourced from PubChem (CID 118163028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).