6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-methyl-8-N-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine;1-ethoxypropane

C27H38Cl2N6O3 — CID 142381537

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-methyl-8-N-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine;1-ethoxypropane

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-methyl-8-N-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine;1-ethoxypropane (PubChem CID 142381537) has the molecular formula C27H38Cl2N6O3 and a molecular weight of 565.55 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-methyl-8-N-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine;1-ethoxypropane.

Molecular Properties

• Compound Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-methyl-8-N-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine;1-ethoxypropane
• PubChem CID: 142381537
• Molecular Formula: C27H38Cl2N6O3
• Molecular Weight: 565.55 g/mol
• Exact Mass: 564.24
• IUPAC Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-methyl-8-N-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine;1-ethoxypropane
• SMILES: CCCOCC.CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCC3CCN(C)C3)c2n1
• InChI: InChI=1S/C22H26Cl2N6O2.C5H12O/c1-25-22-27-10-13-7-14(17-18(23)15(31-3)8-16(32-4)19(17)24)28-21(20(13)29-22)26-9-12-5-6-30(2)11-12;1-3-5-6-4-2/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,26,28)(H,25,27,29);3-5H2,1-2H3
• InChIKey: LHTHKWNYUQCSLZ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 93.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.55
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-methyl-8-N-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine;1-ethoxypropane?

The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-methyl-8-N-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine;1-ethoxypropane (CID 142381537) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-methyl-8-N-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine;1-ethoxypropane.

What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-methyl-8-N-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine;1-ethoxypropane?

The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-methyl-8-N-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine;1-ethoxypropane is CCCOCC.CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCC3CCN(C)C3)c2n1.

What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-methyl-8-N-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine;1-ethoxypropane?

The InChIKey is LHTHKWNYUQCSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N6O2.C5H12O/c1-25-22-27-10-13-7-14(17-18(23)15(31-3)8-16(32-4)19(17)24)28-21(20(13)29-22)26-9-12-5-6-30(2)11-12;1-3-5-6-4-2/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,26,28)(H,25,27,29);3-5H2,1-2H3.

What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-methyl-8-N-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine;1-ethoxypropane?

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-methyl-8-N-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine;1-ethoxypropane has a molecular weight of 565.55 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-methyl-8-N-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine;1-ethoxypropane is sourced from PubChem (CID 142381537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).