2-[2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]-1-methylpiperidin-4-ol

C24H27ClN6O4S — CID 154629993

IUPAC2-[2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]-1-methylpiperidin-4-ol
SMILESCOc1cc(-n2cnc(Nc3nc(Cl)nc4sc(C5CC(O)CCN5C)cc34)c2)cc(OC)c1OC
InChIInChI=1S/C24H27ClN6O4S/c1-30-6-5-14(32)9-16(30)19-10-15-22(28-24(25)29-23(15)36-19)27-20-11-31(12-26-20)13-7-17(33-2)21(35-4)18(8-13)34-3/h7-8,10-12,14,16,32H,5-6,9H2,1-4H3,(H,27,28,29)
InChIKeyHVKWEQZNWUAIJL-UHFFFAOYSA-N
MW531.04 g/mol
LogP4.43
Rot. Bonds7

About 2-[2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]-1-methylpiperidin-4-ol

2-[2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]-1-methylpiperidin-4-ol (PubChem CID 154629993) has the molecular formula C24H27ClN6O4S and a molecular weight of 531.04 g/mol. Its IUPAC name is 2-[2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]-1-methylpiperidin-4-ol.

Molecular Properties

Compound Name2-[2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]-1-methylpiperidin-4-ol
PubChem CID154629993
Molecular FormulaC24H27ClN6O4S
Molecular Weight531.04 g/mol
Exact Mass530.15
IUPAC Name2-[2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]-1-methylpiperidin-4-ol
SMILESCOc1cc(-n2cnc(Nc3nc(Cl)nc4sc(C5CC(O)CCN5C)cc34)c2)cc(OC)c1OC
InChIInChI=1S/C24H27ClN6O4S/c1-30-6-5-14(32)9-16(30)19-10-15-22(28-24(25)29-23(15)36-19)27-20-11-31(12-26-20)13-7-17(33-2)21(35-4)18(8-13)34-3/h7-8,10-12,14,16,32H,5-6,9H2,1-4H3,(H,27,28,29)
InChIKeyHVKWEQZNWUAIJL-UHFFFAOYSA-N
XLogP4.43
TPSA106.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.04
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]-1-methylpiperidin-4-ol?
The IUPAC name of 2-[2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]-1-methylpiperidin-4-ol (CID 154629993) is 2-[2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]-1-methylpiperidin-4-ol.
What is the SMILES notation for 2-[2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]-1-methylpiperidin-4-ol?
The canonical SMILES for 2-[2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]-1-methylpiperidin-4-ol is COc1cc(-n2cnc(Nc3nc(Cl)nc4sc(C5CC(O)CCN5C)cc34)c2)cc(OC)c1OC.
What is the InChIKey of 2-[2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]-1-methylpiperidin-4-ol?
The InChIKey is HVKWEQZNWUAIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O4S/c1-30-6-5-14(32)9-16(30)19-10-15-22(28-24(25)29-23(15)36-19)27-20-11-31(12-26-20)13-7-17(33-2)21(35-4)18(8-13)34-3/h7-8,10-12,14,16,32H,5-6,9H2,1-4H3,(H,27,28,29).
What are the key properties of 2-[2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]-1-methylpiperidin-4-ol?
2-[2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]-1-methylpiperidin-4-ol has a molecular weight of 531.04 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]-1-methylpiperidin-4-ol is sourced from PubChem (CID 154629993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).