3-[[7-[5-chloro-3-methyl-2-[3-[(3S)-3-methylmorpholin-4-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C30H30ClF3N4O4S — CID 138610445

IUPAC3-[[7-[5-chloro-3-methyl-2-[3-[(3S)-3-methylmorpholin-4-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1OC1CC(N2CCOC[C@@H]2C)C1
InChIInChI=1S/C30H30ClF3N4O4S/c1-17-9-19(31)10-24(27(17)42-21-11-20(12-21)37-7-8-41-15-18(37)2)23-3-5-35-25-13-22(43-28(23)25)14-38-26(39)4-6-36(29(38)40)16-30(32,33)34/h3-6,9-10,13,18,20-21H,7-8,11-12,14-16H2,1-2H3/t18-,20?,21?/m0/s1
InChIKeyAZFKYRAIELVEFZ-PELRDEGISA-N
MW635.11 g/mol
LogP5.49
Rot. Bonds7

About 3-[[7-[5-chloro-3-methyl-2-[3-[(3S)-3-methylmorpholin-4-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

3-[[7-[5-chloro-3-methyl-2-[3-[(3S)-3-methylmorpholin-4-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138610445) has the molecular formula C30H30ClF3N4O4S and a molecular weight of 635.11 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-[3-[(3S)-3-methylmorpholin-4-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[7-[5-chloro-3-methyl-2-[3-[(3S)-3-methylmorpholin-4-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID138610445
Molecular FormulaC30H30ClF3N4O4S
Molecular Weight635.11 g/mol
Exact Mass634.16
IUPAC Name3-[[7-[5-chloro-3-methyl-2-[3-[(3S)-3-methylmorpholin-4-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1OC1CC(N2CCOC[C@@H]2C)C1
InChIInChI=1S/C30H30ClF3N4O4S/c1-17-9-19(31)10-24(27(17)42-21-11-20(12-21)37-7-8-41-15-18(37)2)23-3-5-35-25-13-22(43-28(23)25)14-38-26(39)4-6-36(29(38)40)16-30(32,33)34/h3-6,9-10,13,18,20-21H,7-8,11-12,14-16H2,1-2H3/t18-,20?,21?/m0/s1
InChIKeyAZFKYRAIELVEFZ-PELRDEGISA-N
XLogP5.49
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.11
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[7-[5-chloro-3-methyl-2-[3-[(3S)-3-methylmorpholin-4-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)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-[3-[(3S)-3-methylmorpholin-4-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[[7-[5-chloro-3-methyl-2-[3-[(3S)-3-methylmorpholin-4-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138610445) is 3-[[7-[5-chloro-3-methyl-2-[3-[(3S)-3-methylmorpholin-4-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[7-[5-chloro-3-methyl-2-[3-[(3S)-3-methylmorpholin-4-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[[7-[5-chloro-3-methyl-2-[3-[(3S)-3-methylmorpholin-4-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1OC1CC(N2CCOC[C@@H]2C)C1.
What is the InChIKey of 3-[[7-[5-chloro-3-methyl-2-[3-[(3S)-3-methylmorpholin-4-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is AZFKYRAIELVEFZ-PELRDEGISA-N. The full InChI is InChI=1S/C30H30ClF3N4O4S/c1-17-9-19(31)10-24(27(17)42-21-11-20(12-21)37-7-8-41-15-18(37)2)23-3-5-35-25-13-22(43-28(23)25)14-38-26(39)4-6-36(29(38)40)16-30(32,33)34/h3-6,9-10,13,18,20-21H,7-8,11-12,14-16H2,1-2H3/t18-,20?,21?/m0/s1.
What are the key properties of 3-[[7-[5-chloro-3-methyl-2-[3-[(3S)-3-methylmorpholin-4-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
3-[[7-[5-chloro-3-methyl-2-[3-[(3S)-3-methylmorpholin-4-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 635.11 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[5-chloro-3-methyl-2-[3-[(3S)-3-methylmorpholin-4-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138610445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).