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

C27H29Cl2N5O4 — CID 158007819

About 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrido[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-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 158007819) has the molecular formula C27H29Cl2N5O4 and a molecular weight of 558.47 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrido[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-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one
• PubChem CID: 158007819
• Molecular Formula: C27H29Cl2N5O4
• Molecular Weight: 558.47 g/mol
• Exact Mass: 557.16
• IUPAC Name: 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrido[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(N3CCCC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1
• InChI: InChI=1S/C27H29Cl2N5O4/c1-4-16(35)9-15-13-38-14-19(15)31-22-10-17-18(12-30-22)32-26(33-27(17)34-7-5-6-8-34)23-24(28)20(36-2)11-21(37-3)25(23)29/h4,10-12,15,19H,1,5-9,13-14H2,2-3H3,(H,30,31)/t15-,19+/m0/s1
• InChIKey: FEMVAVRFLJQVMV-HNAYVOBHSA-N
• XLogP: 5.19
• TPSA: 98.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.47
LogP ≤ 5	5.19
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-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrido[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-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one (CID 158007819) is 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrido[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-pyrrolidin-1-ylpyrido[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-pyrrolidin-1-ylpyrido[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(N3CCCC3)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-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one?

The InChIKey is FEMVAVRFLJQVMV-HNAYVOBHSA-N. The full InChI is InChI=1S/C27H29Cl2N5O4/c1-4-16(35)9-15-13-38-14-19(15)31-22-10-17-18(12-30-22)32-26(33-27(17)34-7-5-6-8-34)23-24(28)20(36-2)11-21(37-3)25(23)29/h4,10-12,15,19H,1,5-9,13-14H2,2-3H3,(H,30,31)/t15-,19+/m0/s1.

What are the key properties of 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrido[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-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one has a molecular weight of 558.47 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one is sourced from PubChem (CID 158007819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).