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

C23H24F2N6O4 — CID 135180037

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

N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135180037) has the molecular formula C23H24F2N6O4 and a molecular weight of 486.48 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 135180037
• Molecular Formula: C23H24F2N6O4
• Molecular Weight: 486.48 g/mol
• Exact Mass: 486.18
• IUPAC Name: N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(NC)c2n1
• InChI: InChI=1S/C23H24F2N6O4/c1-5-17(32)28-13-9-35-10-14(13)30-23-27-8-11-6-12(29-22(26-2)21(11)31-23)18-19(24)15(33-3)7-16(34-4)20(18)25/h5-8,13-14H,1,9-10H2,2-4H3,(H,26,29)(H,28,32)(H,27,30,31)/t13-,14+/m0/s1
• InChIKey: QRBLDHUXXJOKRM-UONOGXRCSA-N
• XLogP: 2.51
• TPSA: 119.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.48
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
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 N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135180037) is N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

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

The canonical SMILES for N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(NC)c2n1.

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

The InChIKey is QRBLDHUXXJOKRM-UONOGXRCSA-N. The full InChI is InChI=1S/C23H24F2N6O4/c1-5-17(32)28-13-9-35-10-14(13)30-23-27-8-11-6-12(29-22(26-2)21(11)31-23)18-19(24)15(33-3)7-16(34-4)20(18)25/h5-8,13-14H,1,9-10H2,2-4H3,(H,26,29)(H,28,32)(H,27,30,31)/t13-,14+/m0/s1.

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

N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 486.48 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135180037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).