1-[4-[[2-(6-amino-3-pyridinyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxyethanone

C22H27N7O3S — CID 58234093

IUPAC1-[4-[[2-(6-amino-3-pyridinyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxyethanone
SMILESNc1ccc(-c2nc(N3CCOCC3)c3cc(CN4CCN(C(=O)CO)CC4)sc3n2)cn1
InChIInChI=1S/C22H27N7O3S/c23-18-2-1-15(12-24-18)20-25-21(29-7-9-32-10-8-29)17-11-16(33-22(17)26-20)13-27-3-5-28(6-4-27)19(31)14-30/h1-2,11-12,30H,3-10,13-14H2,(H2,23,24)
InChIKeyJAJIGEGBWOJVTR-UHFFFAOYSA-N
MW469.57 g/mol
LogP0.81
Rot. Bonds5

About 1-[4-[[2-(6-amino-3-pyridinyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxyethanone

1-[4-[[2-(6-amino-3-pyridinyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 58234093) has the molecular formula C22H27N7O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 1-[4-[[2-(6-amino-3-pyridinyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[[2-(6-amino-3-pyridinyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxyethanone
PubChem CID58234093
Molecular FormulaC22H27N7O3S
Molecular Weight469.57 g/mol
Exact Mass469.19
IUPAC Name1-[4-[[2-(6-amino-3-pyridinyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxyethanone
SMILESNc1ccc(-c2nc(N3CCOCC3)c3cc(CN4CCN(C(=O)CO)CC4)sc3n2)cn1
InChIInChI=1S/C22H27N7O3S/c23-18-2-1-15(12-24-18)20-25-21(29-7-9-32-10-8-29)17-11-16(33-22(17)26-20)13-27-3-5-28(6-4-27)19(31)14-30/h1-2,11-12,30H,3-10,13-14H2,(H2,23,24)
InChIKeyJAJIGEGBWOJVTR-UHFFFAOYSA-N
XLogP0.81
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[[2-(6-amino-3-pyridinyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(6-amino-3-pyridinyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[2-(6-amino-3-pyridinyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxyethanone (CID 58234093) is 1-[4-[[2-(6-amino-3-pyridinyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[2-(6-amino-3-pyridinyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[2-(6-amino-3-pyridinyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxyethanone is Nc1ccc(-c2nc(N3CCOCC3)c3cc(CN4CCN(C(=O)CO)CC4)sc3n2)cn1.
What is the InChIKey of 1-[4-[[2-(6-amino-3-pyridinyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is JAJIGEGBWOJVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3S/c23-18-2-1-15(12-24-18)20-25-21(29-7-9-32-10-8-29)17-11-16(33-22(17)26-20)13-27-3-5-28(6-4-27)19(31)14-30/h1-2,11-12,30H,3-10,13-14H2,(H2,23,24).
What are the key properties of 1-[4-[[2-(6-amino-3-pyridinyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
1-[4-[[2-(6-amino-3-pyridinyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 469.57 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(6-amino-3-pyridinyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 58234093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).