N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-(dimethylamino)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(dimethylamino)propylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide

C79H94Cl6N20O12 — CID 167636218

About N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-(dimethylamino)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(dimethylamino)propylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide

N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-(dimethylamino)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(dimethylamino)propylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 167636218) has the molecular formula C79H94Cl6N20O12 and a molecular weight of 1728.47 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-(dimethylamino)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(dimethylamino)propylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-(dimethylamino)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(dimethylamino)propylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
• PubChem CID: 167636218
• Molecular Formula: C79H94Cl6N20O12
• Molecular Weight: 1728.47 g/mol
• Exact Mass: 1724.55
• IUPAC Name: N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-(dimethylamino)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(dimethylamino)propylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC)c2n1.C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCN(C)C)c2n1.C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCN(C)C)c2n1
• InChI: InChI=1S/C28H35Cl2N7O4.C27H33Cl2N7O4.C24H26Cl2N6O4/c1-6-22(38)33-17-8-11-41-15-19(17)35-28-32-14-16-12-18(23-24(29)20(39-4)13-21(40-5)25(23)30)34-27(26(16)36-28)31-9-7-10-37(2)3;1-6-21(37)32-16-7-10-40-14-18(16)34-27-31-13-15-11-17(33-26(25(15)35-27)30-8-9-36(2)3)22-23(28)19(38-4)12-20(39-5)24(22)29;1-5-18(33)29-13-6-7-36-11-15(13)31-24-28-10-12-8-14(30-23(27-2)22(12)32-24)19-20(25)16(34-3)9-17(35-4)21(19)26/h6,12-14,17,19H,1,7-11,15H2,2-5H3,(H,31,34)(H,33,38)(H,32,35,36);6,11-13,16,18H,1,7-10,14H2,2-5H3,(H,30,33)(H,32,37)(H,31,34,35);5,8-10,13,15H,1,6-7,11H2,2-4H3,(H,27,30)(H,29,33)(H,28,31,32)/t17-,19+;16-,18+;13-,15+/m000/s1
• InChIKey: OMYJUWPDXLGZAP-ROFPCPJNSA-N
• XLogP: 12.04
• TPSA: 365.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 31
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1728.47
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-(dimethylamino)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(dimethylamino)propylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

The IUPAC name of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-(dimethylamino)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(dimethylamino)propylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (CID 167636218) is N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-(dimethylamino)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(dimethylamino)propylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide.

What is the SMILES notation for N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-(dimethylamino)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(dimethylamino)propylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

The canonical SMILES for N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-(dimethylamino)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(dimethylamino)propylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC)c2n1.C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCN(C)C)c2n1.C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCN(C)C)c2n1.

What is the InChIKey of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-(dimethylamino)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(dimethylamino)propylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

The InChIKey is OMYJUWPDXLGZAP-ROFPCPJNSA-N. The full InChI is InChI=1S/C28H35Cl2N7O4.C27H33Cl2N7O4.C24H26Cl2N6O4/c1-6-22(38)33-17-8-11-41-15-19(17)35-28-32-14-16-12-18(23-24(29)20(39-4)13-21(40-5)25(23)30)34-27(26(16)36-28)31-9-7-10-37(2)3;1-6-21(37)32-16-7-10-40-14-18(16)34-27-31-13-15-11-17(33-26(25(15)35-27)30-8-9-36(2)3)22-23(28)19(38-4)12-20(39-5)24(22)29;1-5-18(33)29-13-6-7-36-11-15(13)31-24-28-10-12-8-14(30-23(27-2)22(12)32-24)19-20(25)16(34-3)9-17(35-4)21(19)26/h6,12-14,17,19H,1,7-11,15H2,2-5H3,(H,31,34)(H,33,38)(H,32,35,36);6,11-13,16,18H,1,7-10,14H2,2-5H3,(H,30,33)(H,32,37)(H,31,34,35);5,8-10,13,15H,1,6-7,11H2,2-4H3,(H,27,30)(H,29,33)(H,28,31,32)/t17-,19+;16-,18+;13-,15+/m000/s1.

What are the key properties of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-(dimethylamino)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(dimethylamino)propylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-(dimethylamino)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(dimethylamino)propylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 1728.47 g/mol, XLogP of 12.04, 31 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-(dimethylamino)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(dimethylamino)propylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 167636218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).