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

C28H30F2N4O5 — CID 160736775

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

1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylcyclobutyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 160736775) has the molecular formula C28H30F2N4O5 and a molecular weight of 540.57 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylcyclobutyl)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-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylcyclobutyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
• PubChem CID: 160736775
• Molecular Formula: C28H30F2N4O5
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.22
• IUPAC Name: 1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylcyclobutyl)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(F)c(OC)cc(OC)c3F)nc(C3CC(C)(O)C3)c2n1
• InChI: InChI=1S/C28H30F2N4O5/c1-5-17(35)6-15-12-39-13-19(15)33-27-31-11-14-7-18(22-23(29)20(37-3)8-21(38-4)24(22)30)32-26(25(14)34-27)16-9-28(2,36)10-16/h5,7-8,11,15-16,19,36H,1,6,9-10,12-13H2,2-4H3,(H,31,33,34)/t15-,16?,19+,28?/m0/s1
• InChIKey: JKQMWRVZXUHNDL-WPGUIWPXSA-N
• XLogP: 4.19
• TPSA: 115.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
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-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylcyclobutyl)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-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylcyclobutyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one (CID 160736775) is 1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylcyclobutyl)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-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylcyclobutyl)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-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylcyclobutyl)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(F)c(OC)cc(OC)c3F)nc(C3CC(C)(O)C3)c2n1.

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

The InChIKey is JKQMWRVZXUHNDL-WPGUIWPXSA-N. The full InChI is InChI=1S/C28H30F2N4O5/c1-5-17(35)6-15-12-39-13-19(15)33-27-31-11-14-7-18(22-23(29)20(37-3)8-21(38-4)24(22)30)32-26(25(14)34-27)16-9-28(2,36)10-16/h5,7-8,11,15-16,19,36H,1,6,9-10,12-13H2,2-4H3,(H,31,33,34)/t15-,16?,19+,28?/m0/s1.

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

1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylcyclobutyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one has a molecular weight of 540.57 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylcyclobutyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one is sourced from PubChem (CID 160736775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).