N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C27H30Cl2N6O5 — CID 139456519

About N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 139456519) has the molecular formula C27H30Cl2N6O5 and a molecular weight of 589.48 g/mol. Its IUPAC name is N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 139456519
• Molecular Formula: C27H30Cl2N6O5
• Molecular Weight: 589.48 g/mol
• Exact Mass: 588.17
• IUPAC Name: N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1COCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CC[C@](C)(O)C3)c2n1
• InChI: InChI=1S/C27H30Cl2N6O5/c1-5-20(36)31-16-11-40-12-17(16)33-26-30-10-14-8-15(21-22(28)18(38-3)9-19(39-4)23(21)29)32-25(24(14)34-26)35-7-6-27(2,37)13-35/h5,8-10,16-17,37H,1,6-7,11-13H2,2-4H3,(H,31,36)(H,30,33,34)/t16-,17?,27-/m0/s1
• InChIKey: VEVOQVMBICOBMA-UWSISSODSA-N
• XLogP: 3.46
• TPSA: 130.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.48
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
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 N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 139456519) is N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

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

The canonical SMILES for N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CC[C@](C)(O)C3)c2n1.

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

The InChIKey is VEVOQVMBICOBMA-UWSISSODSA-N. The full InChI is InChI=1S/C27H30Cl2N6O5/c1-5-20(36)31-16-11-40-12-17(16)33-26-30-10-14-8-15(21-22(28)18(38-3)9-19(39-4)23(21)29)32-25(24(14)34-26)35-7-6-27(2,37)13-35/h5,8-10,16-17,37H,1,6-7,11-13H2,2-4H3,(H,31,36)(H,30,33,34)/t16-,17?,27-/m0/s1.

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

N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 589.48 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 139456519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).