3-[[7-[5-chloro-3-ethyl-2-(methylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-[[1-(difluoromethyl)cyclopropyl]methyl]pyrimidine-2,4-dione;pyrrolidine

C30H34ClF2N5O2S — CID 164871535

IUPAC3-[[7-[5-chloro-3-ethyl-2-(methylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-[[1-(difluoromethyl)cyclopropyl]methyl]pyrimidine-2,4-dione;pyrrolidine
SMILESC1CCNC1.CCc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC5(C(F)F)CC5)c4=O)sc23)c1NC
InChIInChI=1S/C26H25ClF2N4O2S.C4H9N/c1-3-15-10-16(27)11-19(22(15)30-2)18-4-8-31-20-12-17(36-23(18)20)13-33-21(34)5-9-32(25(33)35)14-26(6-7-26)24(28)29;1-2-4-5-3-1/h4-5,8-12,24,30H,3,6-7,13-14H2,1-2H3;5H,1-4H2
InChIKeyIMBXWCPSGDESOF-UHFFFAOYSA-N
MW602.15 g/mol
LogP6.01
Rot. Bonds8

About 3-[[7-[5-chloro-3-ethyl-2-(methylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-[[1-(difluoromethyl)cyclopropyl]methyl]pyrimidine-2,4-dione;pyrrolidine

3-[[7-[5-chloro-3-ethyl-2-(methylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-[[1-(difluoromethyl)cyclopropyl]methyl]pyrimidine-2,4-dione;pyrrolidine (PubChem CID 164871535) has the molecular formula C30H34ClF2N5O2S and a molecular weight of 602.15 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-ethyl-2-(methylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-[[1-(difluoromethyl)cyclopropyl]methyl]pyrimidine-2,4-dione;pyrrolidine.

Molecular Properties

Compound Name3-[[7-[5-chloro-3-ethyl-2-(methylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-[[1-(difluoromethyl)cyclopropyl]methyl]pyrimidine-2,4-dione;pyrrolidine
PubChem CID164871535
Molecular FormulaC30H34ClF2N5O2S
Molecular Weight602.15 g/mol
Exact Mass601.21
IUPAC Name3-[[7-[5-chloro-3-ethyl-2-(methylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-[[1-(difluoromethyl)cyclopropyl]methyl]pyrimidine-2,4-dione;pyrrolidine
SMILESC1CCNC1.CCc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC5(C(F)F)CC5)c4=O)sc23)c1NC
InChIInChI=1S/C26H25ClF2N4O2S.C4H9N/c1-3-15-10-16(27)11-19(22(15)30-2)18-4-8-31-20-12-17(36-23(18)20)13-33-21(34)5-9-32(25(33)35)14-26(6-7-26)24(28)29;1-2-4-5-3-1/h4-5,8-12,24,30H,3,6-7,13-14H2,1-2H3;5H,1-4H2
InChIKeyIMBXWCPSGDESOF-UHFFFAOYSA-N
XLogP6.01
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.15
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[7-[5-chloro-3-ethyl-2-(methylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-[[1-(difluoromethyl)cyclopropyl]methyl]pyrimidine-2,4-dione;pyrrolidine with MolForge

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Related Compounds

4-[[5-chloro-7-[2-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
CID 171042968
3-[[7-[1-(azetidin-3-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2-difluoroethyl)pyrimidine-2,4-dione
CID 170429123
3-[[7-[5-chloro-3-methyl-2-(1-methylcyclobutyl)oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 158377707
4-[[5-chloro-7-[2-[(3-ethyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
CID 172742121
3-[[7-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-[2-(difluoromethoxy)ethyl]pyrimidine-2,4-dione
CID 170429081
1-[[3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,4-dioxopyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile
CID 164871963
3-[[7-(6-chloro-1,2,3,4-tetrahydroquinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-(3,3-difluorocyclobutyl)pyrimidine-2,4-dione
CID 164871510
4-[[5-chloro-7-[2-[[2-(cyclopropylmethyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
CID 175711894
3-[[7-[5-chloro-2-[(3S)-6,6-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 138609818
3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione
CID 170428943
3-[[7-[5-chloro-2-[(3S,4R)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 138610033
3-[[7-[2-[(1S,3S)-3-amino-3-methylcyclopentyl]oxy-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 138609969

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-3-ethyl-2-(methylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-[[1-(difluoromethyl)cyclopropyl]methyl]pyrimidine-2,4-dione;pyrrolidine?
The IUPAC name of 3-[[7-[5-chloro-3-ethyl-2-(methylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-[[1-(difluoromethyl)cyclopropyl]methyl]pyrimidine-2,4-dione;pyrrolidine (CID 164871535) is 3-[[7-[5-chloro-3-ethyl-2-(methylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-[[1-(difluoromethyl)cyclopropyl]methyl]pyrimidine-2,4-dione;pyrrolidine.
What is the SMILES notation for 3-[[7-[5-chloro-3-ethyl-2-(methylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-[[1-(difluoromethyl)cyclopropyl]methyl]pyrimidine-2,4-dione;pyrrolidine?
The canonical SMILES for 3-[[7-[5-chloro-3-ethyl-2-(methylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-[[1-(difluoromethyl)cyclopropyl]methyl]pyrimidine-2,4-dione;pyrrolidine is C1CCNC1.CCc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC5(C(F)F)CC5)c4=O)sc23)c1NC.
What is the InChIKey of 3-[[7-[5-chloro-3-ethyl-2-(methylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-[[1-(difluoromethyl)cyclopropyl]methyl]pyrimidine-2,4-dione;pyrrolidine?
The InChIKey is IMBXWCPSGDESOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O2S.C4H9N/c1-3-15-10-16(27)11-19(22(15)30-2)18-4-8-31-20-12-17(36-23(18)20)13-33-21(34)5-9-32(25(33)35)14-26(6-7-26)24(28)29;1-2-4-5-3-1/h4-5,8-12,24,30H,3,6-7,13-14H2,1-2H3;5H,1-4H2.
What are the key properties of 3-[[7-[5-chloro-3-ethyl-2-(methylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-[[1-(difluoromethyl)cyclopropyl]methyl]pyrimidine-2,4-dione;pyrrolidine?
3-[[7-[5-chloro-3-ethyl-2-(methylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-[[1-(difluoromethyl)cyclopropyl]methyl]pyrimidine-2,4-dione;pyrrolidine has a molecular weight of 602.15 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[5-chloro-3-ethyl-2-(methylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-[[1-(difluoromethyl)cyclopropyl]methyl]pyrimidine-2,4-dione;pyrrolidine is sourced from PubChem (CID 164871535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).