2-amino-4-[2,4-dichloro-5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylpropan-1-amine

C24H29Cl2F2N5O2S — CID 143009793

About 2-amino-4-[2,4-dichloro-5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylpropan-1-amine

2-amino-4-[2,4-dichloro-5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylpropan-1-amine (PubChem CID 143009793) has the molecular formula C24H29Cl2F2N5O2S and a molecular weight of 560.50 g/mol. Its IUPAC name is 2-amino-4-[2,4-dichloro-5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylpropan-1-amine.

Molecular Properties

• Compound Name: 2-amino-4-[2,4-dichloro-5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylpropan-1-amine
• PubChem CID: 143009793
• Molecular Formula: C24H29Cl2F2N5O2S
• Molecular Weight: 560.50 g/mol
• Exact Mass: 559.14
• IUPAC Name: 2-amino-4-[2,4-dichloro-5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylpropan-1-amine
• SMILES: CCCNC.Nc1nc(-c2cc(OCCN3CCC(F)(F)CC3)c(Cl)cc2Cl)c2cc(C=O)sc2n1
• InChI: InChI=1S/C20H18Cl2F2N4O2S.C4H11N/c21-14-9-15(22)16(30-6-5-28-3-1-20(23,24)2-4-28)8-12(14)17-13-7-11(10-29)31-18(13)27-19(25)26-17;1-3-4-5-2/h7-10H,1-6H2,(H2,25,26,27);5H,3-4H2,1-2H3
• InChIKey: IZICQFHCNSUJSZ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.50
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,4-dichloro-5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylpropan-1-amine?

The IUPAC name of 2-amino-4-[2,4-dichloro-5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylpropan-1-amine (CID 143009793) is 2-amino-4-[2,4-dichloro-5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylpropan-1-amine.

What is the SMILES notation for 2-amino-4-[2,4-dichloro-5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylpropan-1-amine?

The canonical SMILES for 2-amino-4-[2,4-dichloro-5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylpropan-1-amine is CCCNC.Nc1nc(-c2cc(OCCN3CCC(F)(F)CC3)c(Cl)cc2Cl)c2cc(C=O)sc2n1.

What is the InChIKey of 2-amino-4-[2,4-dichloro-5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylpropan-1-amine?

The InChIKey is IZICQFHCNSUJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F2N4O2S.C4H11N/c21-14-9-15(22)16(30-6-5-28-3-1-20(23,24)2-4-28)8-12(14)17-13-7-11(10-29)31-18(13)27-19(25)26-17;1-3-4-5-2/h7-10H,1-6H2,(H2,25,26,27);5H,3-4H2,1-2H3.

What are the key properties of 2-amino-4-[2,4-dichloro-5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylpropan-1-amine?

2-amino-4-[2,4-dichloro-5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylpropan-1-amine has a molecular weight of 560.50 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2,4-dichloro-5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylpropan-1-amine is sourced from PubChem (CID 143009793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).