1-[4-[4-[4-[4-[ethenyl(methyl)amino]-3-methylphenoxy]-3-ethynylanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one

C31H30N8O2 — CID 156821217

About 1-[4-[4-[4-[4-[ethenyl(methyl)amino]-3-methylphenoxy]-3-ethynylanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[4-[4-[4-[ethenyl(methyl)amino]-3-methylphenoxy]-3-ethynylanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 156821217) has the molecular formula C31H30N8O2 and a molecular weight of 546.64 g/mol. Its IUPAC name is 1-[4-[4-[4-[4-[ethenyl(methyl)amino]-3-methylphenoxy]-3-ethynylanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[4-[ethenyl(methyl)amino]-3-methylphenoxy]-3-ethynylanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 156821217
• Molecular Formula: C31H30N8O2
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.25
• IUPAC Name: 1-[4-[4-[4-[4-[ethenyl(methyl)amino]-3-methylphenoxy]-3-ethynylanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C#Cc1cc(Nc2ncnc3cnc(N4CCN(C(=O)C=C)CC4)nc23)ccc1Oc1ccc(N(C)C=C)c(C)c1
• InChI: InChI=1S/C31H30N8O2/c1-6-22-18-23(9-12-27(22)41-24-10-11-26(21(4)17-24)37(5)8-3)35-30-29-25(33-20-34-30)19-32-31(36-29)39-15-13-38(14-16-39)28(40)7-2/h1,7-12,17-20H,2-3,13-16H2,4-5H3,(H,33,34,35)
• InChIKey: XCHYIFFWROUCQU-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 99.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[4-[ethenyl(methyl)amino]-3-methylphenoxy]-3-ethynylanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[4-[4-[ethenyl(methyl)amino]-3-methylphenoxy]-3-ethynylanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one (CID 156821217) is 1-[4-[4-[4-[4-[ethenyl(methyl)amino]-3-methylphenoxy]-3-ethynylanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[4-[4-[ethenyl(methyl)amino]-3-methylphenoxy]-3-ethynylanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[4-[4-[ethenyl(methyl)amino]-3-methylphenoxy]-3-ethynylanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one is C#Cc1cc(Nc2ncnc3cnc(N4CCN(C(=O)C=C)CC4)nc23)ccc1Oc1ccc(N(C)C=C)c(C)c1.

What is the InChIKey of 1-[4-[4-[4-[4-[ethenyl(methyl)amino]-3-methylphenoxy]-3-ethynylanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is XCHYIFFWROUCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O2/c1-6-22-18-23(9-12-27(22)41-24-10-11-26(21(4)17-24)37(5)8-3)35-30-29-25(33-20-34-30)19-32-31(36-29)39-15-13-38(14-16-39)28(40)7-2/h1,7-12,17-20H,2-3,13-16H2,4-5H3,(H,33,34,35).

What are the key properties of 1-[4-[4-[4-[4-[ethenyl(methyl)amino]-3-methylphenoxy]-3-ethynylanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[4-[4-[4-[ethenyl(methyl)amino]-3-methylphenoxy]-3-ethynylanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 546.64 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[4-[ethenyl(methyl)amino]-3-methylphenoxy]-3-ethynylanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156821217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).