1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol;oxane

C25H31Cl2N5O4 — CID 142380857

About 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol;oxane

1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol;oxane (PubChem CID 142380857) has the molecular formula C25H31Cl2N5O4 and a molecular weight of 536.46 g/mol. Its IUPAC name is 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol;oxane.

Molecular Properties

• Compound Name: 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol;oxane
• PubChem CID: 142380857
• Molecular Formula: C25H31Cl2N5O4
• Molecular Weight: 536.46 g/mol
• Exact Mass: 535.18
• IUPAC Name: 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol;oxane
• SMILES: C1CCOCC1.COc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(N3CCC(C)(O)C3)n2)c1Cl
• InChI: InChI=1S/C20H21Cl2N5O3.C5H10O/c1-20(28)4-5-27(9-20)18-17-10(8-24-19(23)26-17)6-11(25-18)14-15(21)12(29-2)7-13(30-3)16(14)22;1-2-4-6-5-3-1/h6-8,28H,4-5,9H2,1-3H3,(H2,23,24,26);1-5H2
• InChIKey: IHYVSBFTWYIXBX-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 115.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol;oxane?

The IUPAC name of 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol;oxane (CID 142380857) is 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol;oxane.

What is the SMILES notation for 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol;oxane?

The canonical SMILES for 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol;oxane is C1CCOCC1.COc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(N3CCC(C)(O)C3)n2)c1Cl.

What is the InChIKey of 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol;oxane?

The InChIKey is IHYVSBFTWYIXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O3.C5H10O/c1-20(28)4-5-27(9-20)18-17-10(8-24-19(23)26-17)6-11(25-18)14-15(21)12(29-2)7-13(30-3)16(14)22;1-2-4-6-5-3-1/h6-8,28H,4-5,9H2,1-3H3,(H2,23,24,26);1-5H2.

What are the key properties of 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol;oxane?

1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol;oxane has a molecular weight of 536.46 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol;oxane is sourced from PubChem (CID 142380857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).