6-(2-chloro-5-methoxyphenyl)-3-[6-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C29H22ClF3N6O3S — CID 171903169

IUPAC6-(2-chloro-5-methoxyphenyl)-3-[6-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5ccc(N6CCn7cc(C(F)(F)F)nc7C6)cc45)C(=O)C3S2)c1
InChIInChI=1S/C29H22ClF3N6O3S/c1-42-17-4-5-20(30)19(9-17)23-10-21-26(43-23)27(40)39(28(41)35-21)22-12-34-11-15-2-3-16(8-18(15)22)37-6-7-38-13-24(29(31,32)33)36-25(38)14-37/h2-5,8-13,21,26H,6-7,14H2,1H3,(H,35,41)
InChIKeyRLMZOZXAQXRTDB-UHFFFAOYSA-N
MW627.05 g/mol
LogP5.71
Rot. Bonds4

About 6-(2-chloro-5-methoxyphenyl)-3-[6-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-5-methoxyphenyl)-3-[6-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903169) has the molecular formula C29H22ClF3N6O3S and a molecular weight of 627.05 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenyl)-3-[6-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-5-methoxyphenyl)-3-[6-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903169
Molecular FormulaC29H22ClF3N6O3S
Molecular Weight627.05 g/mol
Exact Mass626.11
IUPAC Name6-(2-chloro-5-methoxyphenyl)-3-[6-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5ccc(N6CCn7cc(C(F)(F)F)nc7C6)cc45)C(=O)C3S2)c1
InChIInChI=1S/C29H22ClF3N6O3S/c1-42-17-4-5-20(30)19(9-17)23-10-21-26(43-23)27(40)39(28(41)35-21)22-12-34-11-15-2-3-16(8-18(15)22)37-6-7-38-13-24(29(31,32)33)36-25(38)14-37/h2-5,8-13,21,26H,6-7,14H2,1H3,(H,35,41)
InChIKeyRLMZOZXAQXRTDB-UHFFFAOYSA-N
XLogP5.71
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.05
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(2-chloro-5-methoxyphenyl)-3-[6-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-[6-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903169) is 6-(2-chloro-5-methoxyphenyl)-3-[6-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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(N6CCn7cc(C(F)(F)F)nc7C6)cc45)C(=O)C3S2)c1.
What is the InChIKey of 6-(2-chloro-5-methoxyphenyl)-3-[6-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is RLMZOZXAQXRTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF3N6O3S/c1-42-17-4-5-20(30)19(9-17)23-10-21-26(43-23)27(40)39(28(41)35-21)22-12-34-11-15-2-3-16(8-18(15)22)37-6-7-38-13-24(29(31,32)33)36-25(38)14-37/h2-5,8-13,21,26H,6-7,14H2,1H3,(H,35,41).
What are the key properties of 6-(2-chloro-5-methoxyphenyl)-3-[6-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-5-methoxyphenyl)-3-[6-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 627.05 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-methoxyphenyl)-3-[6-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).