6-(2-chloro-5-methoxyphenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C27H21ClF2N4O3S — CID 171902820

About 6-(2-chloro-5-methoxyphenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-5-methoxyphenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902820) has the molecular formula C27H21ClF2N4O3S and a molecular weight of 555.01 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(2-chloro-5-methoxyphenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 171902820
• Molecular Formula: C27H21ClF2N4O3S
• Molecular Weight: 555.01 g/mol
• Exact Mass: 554.10
• IUPAC Name: 6-(2-chloro-5-methoxyphenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5ccc(N6CC7C(C6)C7(F)F)cc45)C(=O)C3S2)c1
• InChI: InChI=1S/C27H21ClF2N4O3S/c1-37-15-4-5-20(28)17(7-15)23-8-21-24(38-23)25(35)34(26(36)32-21)22-10-31-9-13-2-3-14(6-16(13)22)33-11-18-19(12-33)27(18,29)30/h2-10,18-19,21,24H,11-12H2,1H3,(H,32,36)
• InChIKey: JXYQCBMWPPODNN-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.01
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902820) is 6-(2-chloro-5-methoxyphenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-(2-chloro-5-methoxyphenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-(2-chloro-5-methoxyphenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5ccc(N6CC7C(C6)C7(F)F)cc45)C(=O)C3S2)c1.

What is the InChIKey of 6-(2-chloro-5-methoxyphenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The InChIKey is JXYQCBMWPPODNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N4O3S/c1-37-15-4-5-20(28)17(7-15)23-8-21-24(38-23)25(35)34(26(36)32-21)22-10-31-9-13-2-3-14(6-16(13)22)33-11-18-19(12-33)27(18,29)30/h2-10,18-19,21,24H,11-12H2,1H3,(H,32,36).

What are the key properties of 6-(2-chloro-5-methoxyphenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

6-(2-chloro-5-methoxyphenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 555.01 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-5-methoxyphenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).