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

C28H31Cl2N5O5 — CID 158352250

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

1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 158352250) has the molecular formula C28H31Cl2N5O5 and a molecular weight of 588.49 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one
• PubChem CID: 158352250
• Molecular Formula: C28H31Cl2N5O5
• Molecular Weight: 588.49 g/mol
• Exact Mass: 587.17
• IUPAC Name: 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(N3CCC(OC)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1
• InChI: InChI=1S/C28H31Cl2N5O5/c1-5-16(36)8-15-13-40-14-20(15)32-23-9-18-19(11-31-23)33-27(34-28(18)35-7-6-17(12-35)37-2)24-25(29)21(38-3)10-22(39-4)26(24)30/h5,9-11,15,17,20H,1,6-8,12-14H2,2-4H3,(H,31,32)/t15-,17?,20+/m0/s1
• InChIKey: GSLQRWBRIQRYQU-UUAFEJJZSA-N
• XLogP: 4.81
• TPSA: 107.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.49
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one?

The IUPAC name of 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one (CID 158352250) is 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one.

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

The canonical SMILES for 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one is C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(N3CCC(OC)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.

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

The InChIKey is GSLQRWBRIQRYQU-UUAFEJJZSA-N. The full InChI is InChI=1S/C28H31Cl2N5O5/c1-5-16(36)8-15-13-40-14-20(15)32-23-9-18-19(11-31-23)33-27(34-28(18)35-7-6-17(12-35)37-2)24-25(29)21(38-3)10-22(39-4)26(24)30/h5,9-11,15,17,20H,1,6-8,12-14H2,2-4H3,(H,31,32)/t15-,17?,20+/m0/s1.

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

1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one has a molecular weight of 588.49 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one is sourced from PubChem (CID 158352250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).