1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3-methylpiperidin-1-yl]prop-2-en-1-one

C29H32N8O2 — CID 175619098

About 1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3-methylpiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 175619098) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3-methylpiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 175619098
• Molecular Formula: C29H32N8O2
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.26
• IUPAC Name: 1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3-methylpiperidin-1-yl]prop-2-en-1-one
• SMILES: [H]/N=c1\cc(Oc2ccc(Nc3ncnc4ccc(C5CCN(C(=O)C=C)CC5C)nc34)cc2C)ccn1NC
• InChI: InChI=1S/C29H32N8O2/c1-5-27(38)36-12-11-22(19(3)16-36)23-7-8-24-28(35-23)29(33-17-32-24)34-20-6-9-25(18(2)14-20)39-21-10-13-37(31-4)26(30)15-21/h5-10,13-15,17,19,22,30-31H,1,11-12,16H2,2-4H3,(H,32,33,34)/b30-26+
• InChIKey: VYXUDEIDJLYYLC-URGPHPNLSA-N
• XLogP: 4.46
• TPSA: 121.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3-methylpiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3-methylpiperidin-1-yl]prop-2-en-1-one (CID 175619098) is 1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3-methylpiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3-methylpiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3-methylpiperidin-1-yl]prop-2-en-1-one is [H]/N=c1\cc(Oc2ccc(Nc3ncnc4ccc(C5CCN(C(=O)C=C)CC5C)nc34)cc2C)ccn1NC.

What is the InChIKey of 1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3-methylpiperidin-1-yl]prop-2-en-1-one?

The InChIKey is VYXUDEIDJLYYLC-URGPHPNLSA-N. The full InChI is InChI=1S/C29H32N8O2/c1-5-27(38)36-12-11-22(19(3)16-36)23-7-8-24-28(35-23)29(33-17-32-24)34-20-6-9-25(18(2)14-20)39-21-10-13-37(31-4)26(30)15-21/h5-10,13-15,17,19,22,30-31H,1,11-12,16H2,2-4H3,(H,32,33,34)/b30-26+.

What are the key properties of 1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3-methylpiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 524.63 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175619098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).