6-(2-chloro-5-methoxyphenyl)-3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C25H21ClFN5O3S — CID 171903024

IUPAC6-(2-chloro-5-methoxyphenyl)-3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5nc(C67CC(F)(C6)C7)n(C)c45)C(=O)C3S2)c1
InChIInChI=1S/C25H21ClFN5O3S/c1-31-19-16(29-22(31)24-9-25(27,10-24)11-24)7-28-8-17(19)32-21(33)20-15(30-23(32)34)6-18(36-20)13-5-12(35-2)3-4-14(13)26/h3-8,15,20H,9-11H2,1-2H3,(H,30,34)
InChIKeyIZLFKHJDSSAOJZ-UHFFFAOYSA-N
MW525.99 g/mol
LogP4.36
Rot. Bonds4

About 6-(2-chloro-5-methoxyphenyl)-3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-5-methoxyphenyl)-3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903024) has the molecular formula C25H21ClFN5O3S and a molecular weight of 525.99 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenyl)-3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-5-methoxyphenyl)-3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903024
Molecular FormulaC25H21ClFN5O3S
Molecular Weight525.99 g/mol
Exact Mass525.10
IUPAC Name6-(2-chloro-5-methoxyphenyl)-3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5nc(C67CC(F)(C6)C7)n(C)c45)C(=O)C3S2)c1
InChIInChI=1S/C25H21ClFN5O3S/c1-31-19-16(29-22(31)24-9-25(27,10-24)11-24)7-28-8-17(19)32-21(33)20-15(30-23(32)34)6-18(36-20)13-5-12(35-2)3-4-14(13)26/h3-8,15,20H,9-11H2,1-2H3,(H,30,34)
InChIKeyIZLFKHJDSSAOJZ-UHFFFAOYSA-N
XLogP4.36
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.99
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2-chloro-5-methoxyphenyl)-3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

7-(2-chloro-5-methoxybenzyl)-1,3-dimethyl-8-[(2-pyridinylmethyl)amino]-3,7-dihydro-1H-purine-2,6-dione
CID 1258003
US20240116946, Example 437
CID 171903025
US20240116946, Example 454
CID 171903034
US20240116946, Example 1034
CID 171903041
US20240116946, Example 487
CID 171903056
US20240116946, Example 499
CID 171903068
US20240116946, Example 500
CID 171903069
US20240116946, Example 501
CID 171903070
US20240116946, Example 502
CID 171903071
US20240116946, Example 505
CID 171903074
US20240116946, Example 507
CID 171903076
US20240116946, Example 509
CID 171903078

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903024) is 6-(2-chloro-5-methoxyphenyl)-3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-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-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-5-methoxyphenyl)-3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5nc(C67CC(F)(C6)C7)n(C)c45)C(=O)C3S2)c1.
What is the InChIKey of 6-(2-chloro-5-methoxyphenyl)-3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is IZLFKHJDSSAOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O3S/c1-31-19-16(29-22(31)24-9-25(27,10-24)11-24)7-28-8-17(19)32-21(33)20-15(30-23(32)34)6-18(36-20)13-5-12(35-2)3-4-14(13)26/h3-8,15,20H,9-11H2,1-2H3,(H,30,34).
What are the key properties of 6-(2-chloro-5-methoxyphenyl)-3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-5-methoxyphenyl)-3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 525.99 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-methoxyphenyl)-3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).