1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol

C26H30Cl2N6O5 — CID 167095727

About 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol

1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol (PubChem CID 167095727) has the molecular formula C26H30Cl2N6O5 and a molecular weight of 577.47 g/mol. Its IUPAC name is 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol.

Molecular Properties

• Compound Name: 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol
• PubChem CID: 167095727
• Molecular Formula: C26H30Cl2N6O5
• Molecular Weight: 577.47 g/mol
• Exact Mass: 576.17
• IUPAC Name: 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol
• SMILES: C=CC(O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CCOCC3)c2n1
• InChI: InChI=1S/C26H30Cl2N6O5/c1-4-20(35)30-16-12-39-13-17(16)32-26-29-11-14-9-15(21-22(27)18(36-2)10-19(37-3)23(21)28)31-25(24(14)33-26)34-5-7-38-8-6-34/h4,9-11,16-17,20,30,35H,1,5-8,12-13H2,2-3H3,(H,29,32,33)/t16-,17+,20?/m0/s1
• InChIKey: SWSRBFZLZFEQRP-QJNHQHDKSA-N
• XLogP: 3.13
• TPSA: 123.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.47
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol?

The IUPAC name of 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol (CID 167095727) is 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol.

What is the SMILES notation for 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol?

The canonical SMILES for 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol is C=CC(O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CCOCC3)c2n1.

What is the InChIKey of 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol?

The InChIKey is SWSRBFZLZFEQRP-QJNHQHDKSA-N. The full InChI is InChI=1S/C26H30Cl2N6O5/c1-4-20(35)30-16-12-39-13-17(16)32-26-29-11-14-9-15(21-22(27)18(36-2)10-19(37-3)23(21)28)31-25(24(14)33-26)34-5-7-38-8-6-34/h4,9-11,16-17,20,30,35H,1,5-8,12-13H2,2-3H3,(H,29,32,33)/t16-,17+,20?/m0/s1.

What are the key properties of 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol?

1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol has a molecular weight of 577.47 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol is sourced from PubChem (CID 167095727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).