2-amino-4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C21H22Cl2F3N5O2S — CID 11855741

About 2-amino-4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide

2-amino-4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 11855741) has the molecular formula C21H22Cl2F3N5O2S and a molecular weight of 536.41 g/mol. Its IUPAC name is 2-amino-4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 11855741
• Molecular Formula: C21H22Cl2F3N5O2S
• Molecular Weight: 536.41 g/mol
• Exact Mass: 535.08
• IUPAC Name: 2-amino-4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: CCN(CC)CCOc1cc(-c2nc(N)nc3sc(C(=O)NCC(F)(F)F)cc23)c(Cl)cc1Cl
• InChI: InChI=1S/C21H22Cl2F3N5O2S/c1-3-31(4-2)5-6-33-15-7-11(13(22)9-14(15)23)17-12-8-16(18(32)28-10-21(24,25)26)34-19(12)30-20(27)29-17/h7-9H,3-6,10H2,1-2H3,(H,28,32)(H2,27,29,30)
• InChIKey: QYZCJVOCSJBEHM-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.41
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 2-amino-4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 11855741) is 2-amino-4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-amino-4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 2-amino-4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide is CCN(CC)CCOc1cc(-c2nc(N)nc3sc(C(=O)NCC(F)(F)F)cc23)c(Cl)cc1Cl.

What is the InChIKey of 2-amino-4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is QYZCJVOCSJBEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2F3N5O2S/c1-3-31(4-2)5-6-33-15-7-11(13(22)9-14(15)23)17-12-8-16(18(32)28-10-21(24,25)26)34-19(12)30-20(27)29-17/h7-9H,3-6,10H2,1-2H3,(H,28,32)(H2,27,29,30).

What are the key properties of 2-amino-4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide?

2-amino-4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 536.41 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 11855741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).