6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-N-[(3S)-piperidin-3-yl]pyrido[3,4-d]pyrimidin-2-amine

C25H30F2N6O3 — CID 175932298

About 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-N-[(3S)-piperidin-3-yl]pyrido[3,4-d]pyrimidin-2-amine

6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-N-[(3S)-piperidin-3-yl]pyrido[3,4-d]pyrimidin-2-amine (PubChem CID 175932298) has the molecular formula C25H30F2N6O3 and a molecular weight of 500.55 g/mol. Its IUPAC name is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-N-[(3S)-piperidin-3-yl]pyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-N-[(3S)-piperidin-3-yl]pyrido[3,4-d]pyrimidin-2-amine
• PubChem CID: 175932298
• Molecular Formula: C25H30F2N6O3
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.23
• IUPAC Name: 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-N-[(3S)-piperidin-3-yl]pyrido[3,4-d]pyrimidin-2-amine
• SMILES: COc1cc(OC)c(F)c(-c2cc3cnc(N[C@H]4CCCNC4)nc3c(N3CC(C)(OC)C3)n2)c1F
• InChI: InChI=1S/C25H30F2N6O3/c1-25(36-4)12-33(13-25)23-22-14(10-29-24(32-22)30-15-6-5-7-28-11-15)8-16(31-23)19-20(26)17(34-2)9-18(35-3)21(19)27/h8-10,15,28H,5-7,11-13H2,1-4H3,(H,29,30,32)/t15-/m0/s1
• InChIKey: QIFBEISCGJZBRE-HNNXBMFYSA-N
• XLogP: 3.38
• TPSA: 93.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-N-[(3S)-piperidin-3-yl]pyrido[3,4-d]pyrimidin-2-amine?

The IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-N-[(3S)-piperidin-3-yl]pyrido[3,4-d]pyrimidin-2-amine (CID 175932298) is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-N-[(3S)-piperidin-3-yl]pyrido[3,4-d]pyrimidin-2-amine.

What is the SMILES notation for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-N-[(3S)-piperidin-3-yl]pyrido[3,4-d]pyrimidin-2-amine?

The canonical SMILES for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-N-[(3S)-piperidin-3-yl]pyrido[3,4-d]pyrimidin-2-amine is COc1cc(OC)c(F)c(-c2cc3cnc(N[C@H]4CCCNC4)nc3c(N3CC(C)(OC)C3)n2)c1F.

What is the InChIKey of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-N-[(3S)-piperidin-3-yl]pyrido[3,4-d]pyrimidin-2-amine?

The InChIKey is QIFBEISCGJZBRE-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H30F2N6O3/c1-25(36-4)12-33(13-25)23-22-14(10-29-24(32-22)30-15-6-5-7-28-11-15)8-16(31-23)19-20(26)17(34-2)9-18(35-3)21(19)27/h8-10,15,28H,5-7,11-13H2,1-4H3,(H,29,30,32)/t15-/m0/s1.

What are the key properties of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-N-[(3S)-piperidin-3-yl]pyrido[3,4-d]pyrimidin-2-amine?

6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-N-[(3S)-piperidin-3-yl]pyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 500.55 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-N-[(3S)-piperidin-3-yl]pyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 175932298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).