N-methyl-4-[[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzamide

C25H27N5O2S2 — CID 17437411

IUPACN-methyl-4-[[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzamide
SMILESCNC(=O)c1ccc(CN(C)c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)cc1
InChIInChI=1S/C25H27N5O2S2/c1-26-24(31)18-7-5-17(6-8-18)14-29(2)23-22-19(20-4-3-13-33-20)16-34-25(22)28-21(27-23)15-30-9-11-32-12-10-30/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,26,31)
InChIKeyOTAYCOMBMPNOPG-UHFFFAOYSA-N
MW493.66 g/mol
LogP4.25
Rot. Bonds7

About N-methyl-4-[[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzamide

N-methyl-4-[[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzamide (PubChem CID 17437411) has the molecular formula C25H27N5O2S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is N-methyl-4-[[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzamide
PubChem CID17437411
Molecular FormulaC25H27N5O2S2
Molecular Weight493.66 g/mol
Exact Mass493.16
IUPAC NameN-methyl-4-[[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzamide
SMILESCNC(=O)c1ccc(CN(C)c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)cc1
InChIInChI=1S/C25H27N5O2S2/c1-26-24(31)18-7-5-17(6-8-18)14-29(2)23-22-19(20-4-3-13-33-20)16-34-25(22)28-21(27-23)15-30-9-11-32-12-10-30/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,26,31)
InChIKeyOTAYCOMBMPNOPG-UHFFFAOYSA-N
XLogP4.25
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzamide?
The IUPAC name of N-methyl-4-[[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzamide (CID 17437411) is N-methyl-4-[[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzamide.
What is the SMILES notation for N-methyl-4-[[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzamide?
The canonical SMILES for N-methyl-4-[[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzamide is CNC(=O)c1ccc(CN(C)c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)cc1.
What is the InChIKey of N-methyl-4-[[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzamide?
The InChIKey is OTAYCOMBMPNOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S2/c1-26-24(31)18-7-5-17(6-8-18)14-29(2)23-22-19(20-4-3-13-33-20)16-34-25(22)28-21(27-23)15-30-9-11-32-12-10-30/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,26,31).
What are the key properties of N-methyl-4-[[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzamide?
N-methyl-4-[[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzamide has a molecular weight of 493.66 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzamide is sourced from PubChem (CID 17437411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).