3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1H-pyrimidine-2,4-dione

C24H22ClFN4O3S — CID 138609765

IUPAC3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1H-pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)[nH]cc(F)c4=O)sc23)c1O[C@H]1CCCNC1
InChIInChI=1S/C24H22ClFN4O3S/c1-13-7-14(25)8-18(21(13)33-15-3-2-5-27-10-15)17-4-6-28-20-9-16(34-22(17)20)12-30-23(31)19(26)11-29-24(30)32/h4,6-9,11,15,27H,2-3,5,10,12H2,1H3,(H,29,32)/t15-/m0/s1
InChIKeyPUNKNCLUCWBAJJ-HNNXBMFYSA-N
MW500.98 g/mol
LogP4.09
Rot. Bonds5

About 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1H-pyrimidine-2,4-dione

3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1H-pyrimidine-2,4-dione (PubChem CID 138609765) has the molecular formula C24H22ClFN4O3S and a molecular weight of 500.98 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1H-pyrimidine-2,4-dione
PubChem CID138609765
Molecular FormulaC24H22ClFN4O3S
Molecular Weight500.98 g/mol
Exact Mass500.11
IUPAC Name3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1H-pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)[nH]cc(F)c4=O)sc23)c1O[C@H]1CCCNC1
InChIInChI=1S/C24H22ClFN4O3S/c1-13-7-14(25)8-18(21(13)33-15-3-2-5-27-10-15)17-4-6-28-20-9-16(34-22(17)20)12-30-23(31)19(26)11-29-24(30)32/h4,6-9,11,15,27H,2-3,5,10,12H2,1H3,(H,29,32)/t15-/m0/s1
InChIKeyPUNKNCLUCWBAJJ-HNNXBMFYSA-N
XLogP4.09
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1H-pyrimidine-2,4-dione (CID 138609765) is 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1H-pyrimidine-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)[nH]cc(F)c4=O)sc23)c1O[C@H]1CCCNC1.
What is the InChIKey of 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1H-pyrimidine-2,4-dione?
The InChIKey is PUNKNCLUCWBAJJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22ClFN4O3S/c1-13-7-14(25)8-18(21(13)33-15-3-2-5-27-10-15)17-4-6-28-20-9-16(34-22(17)20)12-30-23(31)19(26)11-29-24(30)32/h4,6-9,11,15,27H,2-3,5,10,12H2,1H3,(H,29,32)/t15-/m0/s1.
What are the key properties of 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1H-pyrimidine-2,4-dione?
3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1H-pyrimidine-2,4-dione has a molecular weight of 500.98 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 138609765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).