3-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol

C23H29N5O3S — CID 11539769

IUPAC3-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
SMILESOCCN1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C23H29N5O3S/c29-11-8-26-4-6-27(7-5-26)16-19-15-20-21(32-19)23(28-9-12-31-13-10-28)25-22(24-20)17-2-1-3-18(30)14-17/h1-3,14-15,29-30H,4-13,16H2
InChIKeyPFNYDAIJXABZEY-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.01
Rot. Bonds6

About 3-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol

3-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol (PubChem CID 11539769) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 3-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name3-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
PubChem CID11539769
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name3-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
SMILESOCCN1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C23H29N5O3S/c29-11-8-26-4-6-27(7-5-26)16-19-15-20-21(32-19)23(28-9-12-31-13-10-28)25-22(24-20)17-2-1-3-18(30)14-17/h1-3,14-15,29-30H,4-13,16H2
InChIKeyPFNYDAIJXABZEY-UHFFFAOYSA-N
XLogP2.01
TPSA85.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol?
The IUPAC name of 3-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol (CID 11539769) is 3-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol.
What is the SMILES notation for 3-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol?
The canonical SMILES for 3-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol is OCCN1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 3-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol?
The InChIKey is PFNYDAIJXABZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c29-11-8-26-4-6-27(7-5-26)16-19-15-20-21(32-19)23(28-9-12-31-13-10-28)25-22(24-20)17-2-1-3-18(30)14-17/h1-3,14-15,29-30H,4-13,16H2.
What are the key properties of 3-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol?
3-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol has a molecular weight of 455.58 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol is sourced from PubChem (CID 11539769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).