2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]ethanol

C22H29N7O2S — CID 24947982

IUPAC2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]ethanol
SMILESNc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCC(CCO)CC4)cc3n2)cn1
InChIInChI=1S/C22H29N7O2S/c23-22-24-12-16(13-25-22)20-26-18-11-17(14-28-4-1-15(2-5-28)3-8-30)32-19(18)21(27-20)29-6-9-31-10-7-29/h11-13,15,30H,1-10,14H2,(H2,23,24,25)
InChIKeyMRHDCTNTTCVSRM-UHFFFAOYSA-N
MW455.59 g/mol
LogP2.16
Rot. Bonds6

About 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]ethanol

2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]ethanol (PubChem CID 24947982) has the molecular formula C22H29N7O2S and a molecular weight of 455.59 g/mol. Its IUPAC name is 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]ethanol
PubChem CID24947982
Molecular FormulaC22H29N7O2S
Molecular Weight455.59 g/mol
Exact Mass455.21
IUPAC Name2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]ethanol
SMILESNc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCC(CCO)CC4)cc3n2)cn1
InChIInChI=1S/C22H29N7O2S/c23-22-24-12-16(13-25-22)20-26-18-11-17(14-28-4-1-15(2-5-28)3-8-30)32-19(18)21(27-20)29-6-9-31-10-7-29/h11-13,15,30H,1-10,14H2,(H2,23,24,25)
InChIKeyMRHDCTNTTCVSRM-UHFFFAOYSA-N
XLogP2.16
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]ethanol?
The IUPAC name of 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]ethanol (CID 24947982) is 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]ethanol.
What is the SMILES notation for 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]ethanol?
The canonical SMILES for 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]ethanol is Nc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCC(CCO)CC4)cc3n2)cn1.
What is the InChIKey of 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]ethanol?
The InChIKey is MRHDCTNTTCVSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2S/c23-22-24-12-16(13-25-22)20-26-18-11-17(14-28-4-1-15(2-5-28)3-8-30)32-19(18)21(27-20)29-6-9-31-10-7-29/h11-13,15,30H,1-10,14H2,(H2,23,24,25).
What are the key properties of 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]ethanol?
2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]ethanol has a molecular weight of 455.59 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]ethanol is sourced from PubChem (CID 24947982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).