6-[2-chloro-6-(3-cyclopropyl-1-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C28H22ClN5O2S — CID 171903094

IUPAC6-[2-chloro-6-(3-cyclopropyl-1-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCn1cc(-c2cccc(Cl)c2C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)c(C2CC2)n1
InChIInChI=1S/C28H22ClN5O2S/c1-33-14-19(25(32-33)15-9-10-15)18-7-4-8-20(29)24(18)23-11-21-26(37-23)27(35)34(28(36)31-21)22-13-30-12-16-5-2-3-6-17(16)22/h2-8,11-15,21,26H,9-10H2,1H3,(H,31,36)
InChIKeyCGZZRMAJELVDDX-UHFFFAOYSA-N
MW528.04 g/mol
LogP5.75
Rot. Bonds4

About 6-[2-chloro-6-(3-cyclopropyl-1-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-[2-chloro-6-(3-cyclopropyl-1-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903094) has the molecular formula C28H22ClN5O2S and a molecular weight of 528.04 g/mol. Its IUPAC name is 6-[2-chloro-6-(3-cyclopropyl-1-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-chloro-6-(3-cyclopropyl-1-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903094
Molecular FormulaC28H22ClN5O2S
Molecular Weight528.04 g/mol
Exact Mass527.12
IUPAC Name6-[2-chloro-6-(3-cyclopropyl-1-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCn1cc(-c2cccc(Cl)c2C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)c(C2CC2)n1
InChIInChI=1S/C28H22ClN5O2S/c1-33-14-19(25(32-33)15-9-10-15)18-7-4-8-20(29)24(18)23-11-21-26(37-23)27(35)34(28(36)31-21)22-13-30-12-16-5-2-3-6-17(16)22/h2-8,11-15,21,26H,9-10H2,1H3,(H,31,36)
InChIKeyCGZZRMAJELVDDX-UHFFFAOYSA-N
XLogP5.75
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.04
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[2-chloro-6-(3-cyclopropyl-1-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

6-[2-chloro-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902868
6-[2-chloro-6-(hydroxymethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902823
6-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902706
6-(2,4-dichloro-6-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903265
6-(2-chloro-4-methyl-3-pyridinyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902878
6-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902699
3-isoquinolin-4-yl-6-(2-methyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902618
6-(4-chloro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903260
6-(2-chlorophenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903060
6-(2-chlorophenyl)-3-[6-(3-methoxyazetidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902987
6-[2-chloro-5-methoxy-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903100
6-(2-chlorophenyl)-3-[6-[(2-hydroxy-2-methylpropyl)amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902977

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-6-(3-cyclopropyl-1-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[2-chloro-6-(3-cyclopropyl-1-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903094) is 6-[2-chloro-6-(3-cyclopropyl-1-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-chloro-6-(3-cyclopropyl-1-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-chloro-6-(3-cyclopropyl-1-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is Cn1cc(-c2cccc(Cl)c2C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)c(C2CC2)n1.
What is the InChIKey of 6-[2-chloro-6-(3-cyclopropyl-1-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is CGZZRMAJELVDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O2S/c1-33-14-19(25(32-33)15-9-10-15)18-7-4-8-20(29)24(18)23-11-21-26(37-23)27(35)34(28(36)31-21)22-13-30-12-16-5-2-3-6-17(16)22/h2-8,11-15,21,26H,9-10H2,1H3,(H,31,36).
What are the key properties of 6-[2-chloro-6-(3-cyclopropyl-1-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-[2-chloro-6-(3-cyclopropyl-1-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 528.04 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-6-(3-cyclopropyl-1-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).