6-[2-chloro-6-(7,8-dimethyl-[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

C29H21ClN6O2S — CID 171902707

IUPAC6-[2-chloro-6-(7,8-dimethyl-[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
SMILESCc1c(-c2cccc(Cl)c2C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)cn2ncnc2c1C
InChIInChI=1S/C29H21ClN6O2S/c1-15-16(2)27-32-14-33-35(27)13-20(15)19-8-5-9-21(30)25(19)24-10-22-26(39-24)28(37)36(29(38)34-22)23-12-31-11-17-6-3-4-7-18(17)23/h3-14,22,26H,1-2H3,(H,34,38)
InChIKeyIQPPRBLVTVEYIT-UHFFFAOYSA-N
MW553.05 g/mol
LogP5.80
Rot. Bonds3

About 6-[2-chloro-6-(7,8-dimethyl-[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

6-[2-chloro-6-(7,8-dimethyl-[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 (PubChem CID 171902707) has the molecular formula C29H21ClN6O2S and a molecular weight of 553.05 g/mol. Its IUPAC name is 6-[2-chloro-6-(7,8-dimethyl-[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.

Molecular Properties

Compound Name6-[2-chloro-6-(7,8-dimethyl-[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
PubChem CID171902707
Molecular FormulaC29H21ClN6O2S
Molecular Weight553.05 g/mol
Exact Mass552.11
IUPAC Name6-[2-chloro-6-(7,8-dimethyl-[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
SMILESCc1c(-c2cccc(Cl)c2C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)cn2ncnc2c1C
InChIInChI=1S/C29H21ClN6O2S/c1-15-16(2)27-32-14-33-35(27)13-20(15)19-8-5-9-21(30)25(19)24-10-22-26(39-24)28(37)36(29(38)34-22)23-12-31-11-17-6-3-4-7-18(17)23/h3-14,22,26H,1-2H3,(H,34,38)
InChIKeyIQPPRBLVTVEYIT-UHFFFAOYSA-N
XLogP5.80
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.05
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-chloro-6-(7,8-dimethyl-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-6-(7,8-dimethyl-[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?
The IUPAC name of 6-[2-chloro-6-(7,8-dimethyl-[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 171902707) is 6-[2-chloro-6-(7,8-dimethyl-[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.
What is the SMILES notation for 6-[2-chloro-6-(7,8-dimethyl-[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?
The canonical SMILES for 6-[2-chloro-6-(7,8-dimethyl-[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 is Cc1c(-c2cccc(Cl)c2C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)cn2ncnc2c1C.
What is the InChIKey of 6-[2-chloro-6-(7,8-dimethyl-[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?
The InChIKey is IQPPRBLVTVEYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN6O2S/c1-15-16(2)27-32-14-33-35(27)13-20(15)19-8-5-9-21(30)25(19)24-10-22-26(39-24)28(37)36(29(38)34-22)23-12-31-11-17-6-3-4-7-18(17)23/h3-14,22,26H,1-2H3,(H,34,38).
What are the key properties of 6-[2-chloro-6-(7,8-dimethyl-[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?
6-[2-chloro-6-(7,8-dimethyl-[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 has a molecular weight of 553.05 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-6-(7,8-dimethyl-[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 is sourced from PubChem (CID 171902707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).