4-[6-[[(5-ethoxycarbonylpyrimidin-2-yl)-methylamino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2,3-dihydroindole-1-carboxylic acid

C28H29N7O5S — CID 67145629

IUPAC4-[6-[[(5-ethoxycarbonylpyrimidin-2-yl)-methylamino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2,3-dihydroindole-1-carboxylic acid
SMILESCCOC(=O)c1cnc(N(C)Cc2cc3nc(-c4cccc5c4CCN5C(=O)O)nc(N4CCOCC4)c3s2)nc1
InChIInChI=1S/C28H29N7O5S/c1-3-40-26(36)17-14-29-27(30-15-17)33(2)16-18-13-21-23(41-18)25(34-9-11-39-12-10-34)32-24(31-21)20-5-4-6-22-19(20)7-8-35(22)28(37)38/h4-6,13-15H,3,7-12,16H2,1-2H3,(H,37,38)
InChIKeyLHAOQTOCPZPMFV-UHFFFAOYSA-N
MW575.65 g/mol
LogP3.84
Rot. Bonds7

About 4-[6-[[(5-ethoxycarbonylpyrimidin-2-yl)-methylamino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2,3-dihydroindole-1-carboxylic acid

4-[6-[[(5-ethoxycarbonylpyrimidin-2-yl)-methylamino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2,3-dihydroindole-1-carboxylic acid (PubChem CID 67145629) has the molecular formula C28H29N7O5S and a molecular weight of 575.65 g/mol. Its IUPAC name is 4-[6-[[(5-ethoxycarbonylpyrimidin-2-yl)-methylamino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2,3-dihydroindole-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[[(5-ethoxycarbonylpyrimidin-2-yl)-methylamino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2,3-dihydroindole-1-carboxylic acid
PubChem CID67145629
Molecular FormulaC28H29N7O5S
Molecular Weight575.65 g/mol
Exact Mass575.20
IUPAC Name4-[6-[[(5-ethoxycarbonylpyrimidin-2-yl)-methylamino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2,3-dihydroindole-1-carboxylic acid
SMILESCCOC(=O)c1cnc(N(C)Cc2cc3nc(-c4cccc5c4CCN5C(=O)O)nc(N4CCOCC4)c3s2)nc1
InChIInChI=1S/C28H29N7O5S/c1-3-40-26(36)17-14-29-27(30-15-17)33(2)16-18-13-21-23(41-18)25(34-9-11-39-12-10-34)32-24(31-21)20-5-4-6-22-19(20)7-8-35(22)28(37)38/h4-6,13-15H,3,7-12,16H2,1-2H3,(H,37,38)
InChIKeyLHAOQTOCPZPMFV-UHFFFAOYSA-N
XLogP3.84
TPSA134.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[6-[[(5-ethoxycarbonylpyrimidin-2-yl)-methylamino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2,3-dihydroindole-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(5-ethoxycarbonylpyrimidin-2-yl)-methylamino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2,3-dihydroindole-1-carboxylic acid?
The IUPAC name of 4-[6-[[(5-ethoxycarbonylpyrimidin-2-yl)-methylamino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2,3-dihydroindole-1-carboxylic acid (CID 67145629) is 4-[6-[[(5-ethoxycarbonylpyrimidin-2-yl)-methylamino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2,3-dihydroindole-1-carboxylic acid.
What is the SMILES notation for 4-[6-[[(5-ethoxycarbonylpyrimidin-2-yl)-methylamino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2,3-dihydroindole-1-carboxylic acid?
The canonical SMILES for 4-[6-[[(5-ethoxycarbonylpyrimidin-2-yl)-methylamino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2,3-dihydroindole-1-carboxylic acid is CCOC(=O)c1cnc(N(C)Cc2cc3nc(-c4cccc5c4CCN5C(=O)O)nc(N4CCOCC4)c3s2)nc1.
What is the InChIKey of 4-[6-[[(5-ethoxycarbonylpyrimidin-2-yl)-methylamino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2,3-dihydroindole-1-carboxylic acid?
The InChIKey is LHAOQTOCPZPMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O5S/c1-3-40-26(36)17-14-29-27(30-15-17)33(2)16-18-13-21-23(41-18)25(34-9-11-39-12-10-34)32-24(31-21)20-5-4-6-22-19(20)7-8-35(22)28(37)38/h4-6,13-15H,3,7-12,16H2,1-2H3,(H,37,38).
What are the key properties of 4-[6-[[(5-ethoxycarbonylpyrimidin-2-yl)-methylamino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2,3-dihydroindole-1-carboxylic acid?
4-[6-[[(5-ethoxycarbonylpyrimidin-2-yl)-methylamino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2,3-dihydroindole-1-carboxylic acid has a molecular weight of 575.65 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[(5-ethoxycarbonylpyrimidin-2-yl)-methylamino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2,3-dihydroindole-1-carboxylic acid is sourced from PubChem (CID 67145629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).