[(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C23H26N6O4S — CID 137363525

IUPAC[(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4CO)c4ccsc4n3)c2)cc(OC)c1OC
InChIInChI=1S/C23H26N6O4S/c1-31-17-9-15(10-18(32-2)20(17)33-3)28-11-19(24-13-28)25-23-26-21(16-6-8-34-22(16)27-23)29-7-4-5-14(29)12-30/h6,8-11,13-14,30H,4-5,7,12H2,1-3H3,(H,25,26,27)/t14-/m1/s1
InChIKeyKPNFRWYWVXRDOG-CQSZACIVSA-N
MW482.57 g/mol
LogP3.61
Rot. Bonds8

About [(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363525) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is [(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID137363525
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Name[(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4CO)c4ccsc4n3)c2)cc(OC)c1OC
InChIInChI=1S/C23H26N6O4S/c1-31-17-9-15(10-18(32-2)20(17)33-3)28-11-19(24-13-28)25-23-26-21(16-6-8-34-22(16)27-23)29-7-4-5-14(29)12-30/h6,8-11,13-14,30H,4-5,7,12H2,1-3H3,(H,25,26,27)/t14-/m1/s1
InChIKeyKPNFRWYWVXRDOG-CQSZACIVSA-N
XLogP3.61
TPSA106.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 137363525) is [(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4CO)c4ccsc4n3)c2)cc(OC)c1OC.
What is the InChIKey of [(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is KPNFRWYWVXRDOG-CQSZACIVSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-31-17-9-15(10-18(32-2)20(17)33-3)28-11-19(24-13-28)25-23-26-21(16-6-8-34-22(16)27-23)29-7-4-5-14(29)12-30/h6,8-11,13-14,30H,4-5,7,12H2,1-3H3,(H,25,26,27)/t14-/m1/s1.
What are the key properties of [(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 482.57 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).