[(2S)-1-[7-(4-methoxyphenyl)-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

C27H26N6O2S — CID 142498201

IUPAC[(2S)-1-[7-(4-methoxyphenyl)-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1ccc(-c2csc3c(Nc4cn(-c5ccccc5)cn4)nc(N4CCC[C@H]4CO)nc23)cc1
InChIInChI=1S/C27H26N6O2S/c1-35-21-11-9-18(10-12-21)22-16-36-25-24(22)30-27(33-13-5-8-20(33)15-34)31-26(25)29-23-14-32(17-28-23)19-6-3-2-4-7-19/h2-4,6-7,9-12,14,16-17,20,34H,5,8,13,15H2,1H3,(H,29,30,31)/t20-/m0/s1
InChIKeyALEUHEIVTKPSCO-FQEVSTJZSA-N
MW498.61 g/mol
LogP5.26
Rot. Bonds7

About [(2S)-1-[7-(4-methoxyphenyl)-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[7-(4-methoxyphenyl)-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498201) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is [(2S)-1-[7-(4-methoxyphenyl)-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[7-(4-methoxyphenyl)-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID142498201
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Name[(2S)-1-[7-(4-methoxyphenyl)-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1ccc(-c2csc3c(Nc4cn(-c5ccccc5)cn4)nc(N4CCC[C@H]4CO)nc23)cc1
InChIInChI=1S/C27H26N6O2S/c1-35-21-11-9-18(10-12-21)22-16-36-25-24(22)30-27(33-13-5-8-20(33)15-34)31-26(25)29-23-14-32(17-28-23)19-6-3-2-4-7-19/h2-4,6-7,9-12,14,16-17,20,34H,5,8,13,15H2,1H3,(H,29,30,31)/t20-/m0/s1
InChIKeyALEUHEIVTKPSCO-FQEVSTJZSA-N
XLogP5.26
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-(4-methoxyphenyl)-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[7-(4-methoxyphenyl)-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (CID 142498201) is [(2S)-1-[7-(4-methoxyphenyl)-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[7-(4-methoxyphenyl)-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[7-(4-methoxyphenyl)-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is COc1ccc(-c2csc3c(Nc4cn(-c5ccccc5)cn4)nc(N4CCC[C@H]4CO)nc23)cc1.
What is the InChIKey of [(2S)-1-[7-(4-methoxyphenyl)-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is ALEUHEIVTKPSCO-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-35-21-11-9-18(10-12-21)22-16-36-25-24(22)30-27(33-13-5-8-20(33)15-34)31-26(25)29-23-14-32(17-28-23)19-6-3-2-4-7-19/h2-4,6-7,9-12,14,16-17,20,34H,5,8,13,15H2,1H3,(H,29,30,31)/t20-/m0/s1.
What are the key properties of [(2S)-1-[7-(4-methoxyphenyl)-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[7-(4-methoxyphenyl)-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 498.61 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-(4-methoxyphenyl)-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).