4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-N-piperidin-4-yl-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxamide

C21H20N6O3S2 — CID 118464650

IUPAC4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-N-piperidin-4-yl-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(C(=O)NC4CCNCC4)c23)C1=O
InChIInChI=1S/C21H20N6O3S2/c1-11-9-15(28)27(21(11)30)26-18-16-13(19(29)23-12-4-6-22-7-5-12)10-32-20(16)25-17(24-18)14-3-2-8-31-14/h2-3,8-10,12,22H,4-7H2,1H3,(H,23,29)(H,24,25,26)
InChIKeyJHERJFQFFGZFPP-UHFFFAOYSA-N
MW468.56 g/mol
LogP2.54
Rot. Bonds5

About 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-N-piperidin-4-yl-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxamide

4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-N-piperidin-4-yl-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 118464650) has the molecular formula C21H20N6O3S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-N-piperidin-4-yl-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-N-piperidin-4-yl-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID118464650
Molecular FormulaC21H20N6O3S2
Molecular Weight468.56 g/mol
Exact Mass468.10
IUPAC Name4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-N-piperidin-4-yl-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(C(=O)NC4CCNCC4)c23)C1=O
InChIInChI=1S/C21H20N6O3S2/c1-11-9-15(28)27(21(11)30)26-18-16-13(19(29)23-12-4-6-22-7-5-12)10-32-20(16)25-17(24-18)14-3-2-8-31-14/h2-3,8-10,12,22H,4-7H2,1H3,(H,23,29)(H,24,25,26)
InChIKeyJHERJFQFFGZFPP-UHFFFAOYSA-N
XLogP2.54
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-N-piperidin-4-yl-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxamide with MolForge

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Related Compounds

3-methyl-1-[(2-pyridin-4-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 71166713
1-[(2-cyclopropyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione
CID 24899432
1-[[2-(4-fluorophenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
CID 24898492
3-methyl-1-[(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 24899427
ethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate
CID 118464677
1-[(6-methoxy-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione;hydrochloride
CID 69403874
3-methyl-1-[(5-methyl-6-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 118464684
3-methyl-1-[(2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione
CID 15435237
2-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenoxy]ethylcarbamic acid
CID 91043482
1-[[6-(4-fluorophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
CID 118464648
1-[[6-[(4-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
CID 118464656
3-methyl-1-[[5-methyl-6-[4-[2-(2-oxoimidazolidin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
CID 69406349

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-N-piperidin-4-yl-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-N-piperidin-4-yl-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxamide (CID 118464650) is 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-N-piperidin-4-yl-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-N-piperidin-4-yl-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-N-piperidin-4-yl-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxamide is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(C(=O)NC4CCNCC4)c23)C1=O.
What is the InChIKey of 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-N-piperidin-4-yl-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is JHERJFQFFGZFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S2/c1-11-9-15(28)27(21(11)30)26-18-16-13(19(29)23-12-4-6-22-7-5-12)10-32-20(16)25-17(24-18)14-3-2-8-31-14/h2-3,8-10,12,22H,4-7H2,1H3,(H,23,29)(H,24,25,26).
What are the key properties of 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-N-piperidin-4-yl-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?
4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-N-piperidin-4-yl-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-N-piperidin-4-yl-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 118464650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).