N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]acetamide

C26H31Cl2N7O4 — CID 139456444

About N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]acetamide

N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]acetamide (PubChem CID 139456444) has the molecular formula C26H31Cl2N7O4 and a molecular weight of 576.49 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]acetamide
• PubChem CID: 139456444
• Molecular Formula: C26H31Cl2N7O4
• Molecular Weight: 576.49 g/mol
• Exact Mass: 575.18
• IUPAC Name: N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]acetamide
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(N[C@@H]4COCC[C@@H]4NC(C)=O)nc3c(NC3CN(C)C3)n2)c1Cl
• InChI: InChI=1S/C26H31Cl2N7O4/c1-13(36)30-16-5-6-39-12-18(16)33-26-29-9-14-7-17(21-22(27)19(37-3)8-20(38-4)23(21)28)32-25(24(14)34-26)31-15-10-35(2)11-15/h7-9,15-16,18H,5-6,10-12H2,1-4H3,(H,30,36)(H,31,32)(H,29,33,34)/t16-,18+/m0/s1
• InChIKey: HJDJZXQXVAYORF-FUHWJXTLSA-N
• XLogP: 3.45
• TPSA: 122.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.49
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]acetamide?

The IUPAC name of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]acetamide (CID 139456444) is N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]acetamide.

What is the SMILES notation for N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]acetamide?

The canonical SMILES for N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]acetamide is COc1cc(OC)c(Cl)c(-c2cc3cnc(N[C@@H]4COCC[C@@H]4NC(C)=O)nc3c(NC3CN(C)C3)n2)c1Cl.

What is the InChIKey of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]acetamide?

The InChIKey is HJDJZXQXVAYORF-FUHWJXTLSA-N. The full InChI is InChI=1S/C26H31Cl2N7O4/c1-13(36)30-16-5-6-39-12-18(16)33-26-29-9-14-7-17(21-22(27)19(37-3)8-20(38-4)23(21)28)32-25(24(14)34-26)31-15-10-35(2)11-15/h7-9,15-16,18H,5-6,10-12H2,1-4H3,(H,30,36)(H,31,32)(H,29,33,34)/t16-,18+/m0/s1.

What are the key properties of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]acetamide?

N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]acetamide has a molecular weight of 576.49 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]acetamide is sourced from PubChem (CID 139456444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).