2-amino-N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

C23H21Cl2N7O2S — CID 24966966

About 2-amino-N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

2-amino-N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24966966) has the molecular formula C23H21Cl2N7O2S and a molecular weight of 530.44 g/mol. Its IUPAC name is 2-amino-N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 24966966
• Molecular Formula: C23H21Cl2N7O2S
• Molecular Weight: 530.44 g/mol
• Exact Mass: 529.09
• IUPAC Name: 2-amino-N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Nc1nc(-c2c(Cl)cc(Cl)cc2OCCn2cccn2)c2cc(C(=O)NC3C4CNCC43)sc2n1
• InChI: InChI=1S/C23H21Cl2N7O2S/c24-11-6-15(25)18(16(7-11)34-5-4-32-3-1-2-28-32)20-12-8-17(35-22(12)31-23(26)30-20)21(33)29-19-13-9-27-10-14(13)19/h1-3,6-8,13-14,19,27H,4-5,9-10H2,(H,29,33)(H2,26,30,31)
• InChIKey: ZRVPUXUUSGGSHL-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 119.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.44
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 2-amino-N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 24966966) is 2-amino-N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-amino-N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 2-amino-N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is Nc1nc(-c2c(Cl)cc(Cl)cc2OCCn2cccn2)c2cc(C(=O)NC3C4CNCC43)sc2n1.

What is the InChIKey of 2-amino-N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is ZRVPUXUUSGGSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N7O2S/c24-11-6-15(25)18(16(7-11)34-5-4-32-3-1-2-28-32)20-12-8-17(35-22(12)31-23(26)30-20)21(33)29-19-13-9-27-10-14(13)19/h1-3,6-8,13-14,19,27H,4-5,9-10H2,(H,29,33)(H2,26,30,31).

What are the key properties of 2-amino-N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?

2-amino-N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 530.44 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24966966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).