1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methoxymethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one

C25H26Cl2N4O5 — CID 148624496

About 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methoxymethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one

1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methoxymethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 148624496) has the molecular formula C25H26Cl2N4O5 and a molecular weight of 533.41 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methoxymethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methoxymethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
• PubChem CID: 148624496
• Molecular Formula: C25H26Cl2N4O5
• Molecular Weight: 533.41 g/mol
• Exact Mass: 532.13
• IUPAC Name: 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methoxymethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(COC)c2n1
• InChI: InChI=1S/C25H26Cl2N4O5/c1-5-15(32)6-14-10-36-12-17(14)30-25-28-9-13-7-16(29-18(11-33-2)24(13)31-25)21-22(26)19(34-3)8-20(35-4)23(21)27/h5,7-9,14,17H,1,6,10-12H2,2-4H3,(H,28,30,31)/t14-,17+/m0/s1
• InChIKey: NGXQPXCMAAWIIT-WMLDXEAASA-N
• XLogP: 4.73
• TPSA: 104.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.41
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methoxymethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The IUPAC name of 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methoxymethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one (CID 148624496) is 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methoxymethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one.

What is the SMILES notation for 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methoxymethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

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

What is the InChIKey of 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methoxymethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The InChIKey is NGXQPXCMAAWIIT-WMLDXEAASA-N. The full InChI is InChI=1S/C25H26Cl2N4O5/c1-5-15(32)6-14-10-36-12-17(14)30-25-28-9-13-7-16(29-18(11-33-2)24(13)31-25)21-22(26)19(34-3)8-20(35-4)23(21)27/h5,7-9,14,17H,1,6,10-12H2,2-4H3,(H,28,30,31)/t14-,17+/m0/s1.

What are the key properties of 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methoxymethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methoxymethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one has a molecular weight of 533.41 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methoxymethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one is sourced from PubChem (CID 148624496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).