N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C80H88Cl4F2N18O14 — CID 167578341

About N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 167578341) has the molecular formula C80H88Cl4F2N18O14 and a molecular weight of 1705.50 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 167578341
• Molecular Formula: C80H88Cl4F2N18O14
• Molecular Weight: 1705.50 g/mol
• Exact Mass: 1702.54
• IUPAC Name: N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CCC(OC)C3)c2n1.C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CCCC3)c2n1.C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(N3CCC(OC)C3)c2n1
• InChI: InChI=1S/C27H30Cl2N6O5.C27H30F2N6O5.C26H28Cl2N6O4/c2*1-5-21(36)31-17-12-40-13-18(17)33-27-30-10-14-8-16(22-23(28)19(38-3)9-20(39-4)24(22)29)32-26(25(14)34-27)35-7-6-15(11-35)37-2;1-4-20(35)30-16-12-38-13-17(16)32-26-29-11-14-9-15(31-25(24(14)33-26)34-7-5-6-8-34)21-22(27)18(36-2)10-19(37-3)23(21)28/h2*5,8-10,15,17-18H,1,6-7,11-13H2,2-4H3,(H,31,36)(H,30,33,34);4,9-11,16-17H,1,5-8,12-13H2,2-3H3,(H,30,35)(H,29,32,33)/t2*15?,17-,18+;16-,17+/m000/s1
• InChIKey: GVIZORGPHXCBAM-UAIBTCDLSA-N
• XLogP: 10.51
• TPSA: 350.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1705.50
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 167578341) is N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CCC(OC)C3)c2n1.C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CCCC3)c2n1.C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(N3CCC(OC)C3)c2n1.

What is the InChIKey of N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is GVIZORGPHXCBAM-UAIBTCDLSA-N. The full InChI is InChI=1S/C27H30Cl2N6O5.C27H30F2N6O5.C26H28Cl2N6O4/c2*1-5-21(36)31-17-12-40-13-18(17)33-27-30-10-14-8-16(22-23(28)19(38-3)9-20(39-4)24(22)29)32-26(25(14)34-27)35-7-6-15(11-35)37-2;1-4-20(35)30-16-12-38-13-17(16)32-26-29-11-14-9-15(31-25(24(14)33-26)34-7-5-6-8-34)21-22(27)18(36-2)10-19(37-3)23(21)28/h2*5,8-10,15,17-18H,1,6-7,11-13H2,2-4H3,(H,31,36)(H,30,33,34);4,9-11,16-17H,1,5-8,12-13H2,2-3H3,(H,30,35)(H,29,32,33)/t2*15?,17-,18+;16-,17+/m000/s1.

What are the key properties of N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 1705.50 g/mol, XLogP of 10.51, 26 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 167578341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).