[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]methyl]-3-iminoprop-1-enyl]-methylazanium

C28H32Cl2N7O4+ — CID 163718623

About [2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]methyl]-3-iminoprop-1-enyl]-methylazanium

[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]methyl]-3-iminoprop-1-enyl]-methylazanium (PubChem CID 163718623) has the molecular formula C28H32Cl2N7O4+ and a molecular weight of 601.52 g/mol. Its IUPAC name is [2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]methyl]-3-iminoprop-1-enyl]-methylazanium.

Molecular Properties

• Compound Name: [2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]methyl]-3-iminoprop-1-enyl]-methylazanium
• PubChem CID: 163718623
• Molecular Formula: C28H32Cl2N7O4+
• Molecular Weight: 601.52 g/mol
• Exact Mass: 600.19
• IUPAC Name: [2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]methyl]-3-iminoprop-1-enyl]-methylazanium
• SMILES: [H]/N=C/C(=C[NH2+]C)Cc1nc(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC3COCCC3NC(=O)C=C)nc12
• InChI: InChI=1S/C28H31Cl2N7O4/c1-5-23(38)35-17-6-7-41-14-20(17)36-28-33-13-16-9-18(24-25(29)21(39-3)10-22(40-4)26(24)30)34-19(27(16)37-28)8-15(11-31)12-32-2/h5,9-13,17,20,31-32H,1,6-8,14H2,2-4H3,(H,35,38)(H,33,36,37)/p+1/b15-12?,31-11+
• InChIKey: KPNRKEBLPUMSPG-SCMOHZIPSA-O
• XLogP: 3.16
• TPSA: 147.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.52
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]methyl]-3-iminoprop-1-enyl]-methylazanium?

The IUPAC name of [2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]methyl]-3-iminoprop-1-enyl]-methylazanium (CID 163718623) is [2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]methyl]-3-iminoprop-1-enyl]-methylazanium.

What is the SMILES notation for [2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]methyl]-3-iminoprop-1-enyl]-methylazanium?

The canonical SMILES for [2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]methyl]-3-iminoprop-1-enyl]-methylazanium is [H]/N=C/C(=C[NH2+]C)Cc1nc(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC3COCCC3NC(=O)C=C)nc12.

What is the InChIKey of [2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]methyl]-3-iminoprop-1-enyl]-methylazanium?

The InChIKey is KPNRKEBLPUMSPG-SCMOHZIPSA-O. The full InChI is InChI=1S/C28H31Cl2N7O4/c1-5-23(38)35-17-6-7-41-14-20(17)36-28-33-13-16-9-18(24-25(29)21(39-3)10-22(40-4)26(24)30)34-19(27(16)37-28)8-15(11-31)12-32-2/h5,9-13,17,20,31-32H,1,6-8,14H2,2-4H3,(H,35,38)(H,33,36,37)/p+1/b15-12?,31-11+.

What are the key properties of [2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]methyl]-3-iminoprop-1-enyl]-methylazanium?

[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]methyl]-3-iminoprop-1-enyl]-methylazanium has a molecular weight of 601.52 g/mol, XLogP of 3.16, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]methyl]-3-iminoprop-1-enyl]-methylazanium is sourced from PubChem (CID 163718623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).