(2S)-2-phenyl-2-[[6-[4-(piperazin-1-ylmethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]ethanol

C25H27N5OS — CID 71558907

IUPAC(2S)-2-phenyl-2-[[6-[4-(piperazin-1-ylmethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]ethanol
SMILESOC[C@@H](Nc1ncnc2sc(-c3ccc(CN4CCNCC4)cc3)cc12)c1ccccc1
InChIInChI=1S/C25H27N5OS/c31-16-22(19-4-2-1-3-5-19)29-24-21-14-23(32-25(21)28-17-27-24)20-8-6-18(7-9-20)15-30-12-10-26-11-13-30/h1-9,14,17,22,26,31H,10-13,15-16H2,(H,27,28,29)/t22-/m1/s1
InChIKeyAYSUBAPTVMHHDG-JOCHJYFZSA-N
MW445.59 g/mol
LogP3.91
Rot. Bonds7

About (2S)-2-phenyl-2-[[6-[4-(piperazin-1-ylmethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]ethanol

(2S)-2-phenyl-2-[[6-[4-(piperazin-1-ylmethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]ethanol (PubChem CID 71558907) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is (2S)-2-phenyl-2-[[6-[4-(piperazin-1-ylmethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name(2S)-2-phenyl-2-[[6-[4-(piperazin-1-ylmethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]ethanol
PubChem CID71558907
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name(2S)-2-phenyl-2-[[6-[4-(piperazin-1-ylmethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]ethanol
SMILESOC[C@@H](Nc1ncnc2sc(-c3ccc(CN4CCNCC4)cc3)cc12)c1ccccc1
InChIInChI=1S/C25H27N5OS/c31-16-22(19-4-2-1-3-5-19)29-24-21-14-23(32-25(21)28-17-27-24)20-8-6-18(7-9-20)15-30-12-10-26-11-13-30/h1-9,14,17,22,26,31H,10-13,15-16H2,(H,27,28,29)/t22-/m1/s1
InChIKeyAYSUBAPTVMHHDG-JOCHJYFZSA-N
XLogP3.91
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-[[6-[4-(piperazin-1-ylmethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of (2S)-2-phenyl-2-[[6-[4-(piperazin-1-ylmethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]ethanol (CID 71558907) is (2S)-2-phenyl-2-[[6-[4-(piperazin-1-ylmethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for (2S)-2-phenyl-2-[[6-[4-(piperazin-1-ylmethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for (2S)-2-phenyl-2-[[6-[4-(piperazin-1-ylmethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]ethanol is OC[C@@H](Nc1ncnc2sc(-c3ccc(CN4CCNCC4)cc3)cc12)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-2-[[6-[4-(piperazin-1-ylmethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]ethanol?
The InChIKey is AYSUBAPTVMHHDG-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27N5OS/c31-16-22(19-4-2-1-3-5-19)29-24-21-14-23(32-25(21)28-17-27-24)20-8-6-18(7-9-20)15-30-12-10-26-11-13-30/h1-9,14,17,22,26,31H,10-13,15-16H2,(H,27,28,29)/t22-/m1/s1.
What are the key properties of (2S)-2-phenyl-2-[[6-[4-(piperazin-1-ylmethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]ethanol?
(2S)-2-phenyl-2-[[6-[4-(piperazin-1-ylmethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]ethanol has a molecular weight of 445.59 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-[[6-[4-(piperazin-1-ylmethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 71558907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).