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

C28H31N9O2 — CID 175619086

About 1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-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]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 175619086) has the molecular formula C28H31N9O2 and a molecular weight of 525.62 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]-2-methylpiperazin-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]-2-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 175619086
• Molecular Formula: C28H31N9O2
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.26
• IUPAC Name: 1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: [H]/N=c1\cc(Oc2ccc(Nc3ncnc4ccc(N5CCN(C(=O)C=C)C(C)C5)nc34)cc2C)ccn1NC
• InChI: InChI=1S/C28H31N9O2/c1-5-26(38)36-13-12-35(16-19(36)3)25-9-7-22-27(34-25)28(32-17-31-22)33-20-6-8-23(18(2)14-20)39-21-10-11-37(30-4)24(29)15-21/h5-11,14-15,17,19,29-30H,1,12-13,16H2,2-4H3,(H,31,32,33)/b29-24+
• InChIKey: DFXAAHASVTVFGW-RMLRFSFXSA-N
• XLogP: 3.55
• TPSA: 124.29 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	3.55
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 1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-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]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 175619086) is 1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-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]-2-methylpiperazin-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]-2-methylpiperazin-1-yl]prop-2-en-1-one is [H]/N=c1\cc(Oc2ccc(Nc3ncnc4ccc(N5CCN(C(=O)C=C)C(C)C5)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]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is DFXAAHASVTVFGW-RMLRFSFXSA-N. The full InChI is InChI=1S/C28H31N9O2/c1-5-26(38)36-13-12-35(16-19(36)3)25-9-7-22-27(34-25)28(32-17-31-22)33-20-6-8-23(18(2)14-20)39-21-10-11-37(30-4)24(29)15-21/h5-11,14-15,17,19,29-30H,1,12-13,16H2,2-4H3,(H,31,32,33)/b29-24+.

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]-2-methylpiperazin-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]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 525.62 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 10 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]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175619086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).