2-[1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol

C28H36N6O2S — CID 59606002

IUPAC2-[1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCC(C(C)(C)O)CC3)cc2n1
InChIInChI=1S/C28H36N6O2S/c1-4-24-29-21-7-5-6-8-23(21)34(24)27-30-22-17-20(18-32-11-9-19(10-12-32)28(2,3)35)37-25(22)26(31-27)33-13-15-36-16-14-33/h5-8,17,19,35H,4,9-16,18H2,1-3H3
InChIKeyRUHKZUQCHSCKRS-UHFFFAOYSA-N
MW520.70 g/mol
LogP4.41
Rot. Bonds6

About 2-[1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol

2-[1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 59606002) has the molecular formula C28H36N6O2S and a molecular weight of 520.70 g/mol. Its IUPAC name is 2-[1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol
PubChem CID59606002
Molecular FormulaC28H36N6O2S
Molecular Weight520.70 g/mol
Exact Mass520.26
IUPAC Name2-[1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCC(C(C)(C)O)CC3)cc2n1
InChIInChI=1S/C28H36N6O2S/c1-4-24-29-21-7-5-6-8-23(21)34(24)27-30-22-17-20(18-32-11-9-19(10-12-32)28(2,3)35)37-25(22)26(31-27)33-13-15-36-16-14-33/h5-8,17,19,35H,4,9-16,18H2,1-3H3
InChIKeyRUHKZUQCHSCKRS-UHFFFAOYSA-N
XLogP4.41
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol (CID 59606002) is 2-[1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCC(C(C)(C)O)CC3)cc2n1.
What is the InChIKey of 2-[1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol?
The InChIKey is RUHKZUQCHSCKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2S/c1-4-24-29-21-7-5-6-8-23(21)34(24)27-30-22-17-20(18-32-11-9-19(10-12-32)28(2,3)35)37-25(22)26(31-27)33-13-15-36-16-14-33/h5-8,17,19,35H,4,9-16,18H2,1-3H3.
What are the key properties of 2-[1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol?
2-[1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 520.70 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 59606002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).