5-amino-N-(4-iodophenyl)-2-morpholin-4-yl-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide

C23H20IN5O2S — CID 155513944

IUPAC5-amino-N-(4-iodophenyl)-2-morpholin-4-yl-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESNc1c(C(=O)Nc2ccc(I)cc2)sc2nc(N3CCOCC3)nc(-c3ccccc3)c12
InChIInChI=1S/C23H20IN5O2S/c24-15-6-8-16(9-7-15)26-21(30)20-18(25)17-19(14-4-2-1-3-5-14)27-23(28-22(17)32-20)29-10-12-31-13-11-29/h1-9H,10-13,25H2,(H,26,30)
InChIKeyXBAKEUOWXGDZBO-UHFFFAOYSA-N
MW557.42 g/mol
LogP4.63
Rot. Bonds4

About 5-amino-N-(4-iodophenyl)-2-morpholin-4-yl-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide

5-amino-N-(4-iodophenyl)-2-morpholin-4-yl-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 155513944) has the molecular formula C23H20IN5O2S and a molecular weight of 557.42 g/mol. Its IUPAC name is 5-amino-N-(4-iodophenyl)-2-morpholin-4-yl-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-(4-iodophenyl)-2-morpholin-4-yl-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID155513944
Molecular FormulaC23H20IN5O2S
Molecular Weight557.42 g/mol
Exact Mass557.04
IUPAC Name5-amino-N-(4-iodophenyl)-2-morpholin-4-yl-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESNc1c(C(=O)Nc2ccc(I)cc2)sc2nc(N3CCOCC3)nc(-c3ccccc3)c12
InChIInChI=1S/C23H20IN5O2S/c24-15-6-8-16(9-7-15)26-21(30)20-18(25)17-19(14-4-2-1-3-5-14)27-23(28-22(17)32-20)29-10-12-31-13-11-29/h1-9H,10-13,25H2,(H,26,30)
InChIKeyXBAKEUOWXGDZBO-UHFFFAOYSA-N
XLogP4.63
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.42
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(4-iodophenyl)-2-morpholin-4-yl-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-N-(4-iodophenyl)-2-morpholin-4-yl-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide (CID 155513944) is 5-amino-N-(4-iodophenyl)-2-morpholin-4-yl-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-N-(4-iodophenyl)-2-morpholin-4-yl-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-N-(4-iodophenyl)-2-morpholin-4-yl-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide is Nc1c(C(=O)Nc2ccc(I)cc2)sc2nc(N3CCOCC3)nc(-c3ccccc3)c12.
What is the InChIKey of 5-amino-N-(4-iodophenyl)-2-morpholin-4-yl-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is XBAKEUOWXGDZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20IN5O2S/c24-15-6-8-16(9-7-15)26-21(30)20-18(25)17-19(14-4-2-1-3-5-14)27-23(28-22(17)32-20)29-10-12-31-13-11-29/h1-9H,10-13,25H2,(H,26,30).
What are the key properties of 5-amino-N-(4-iodophenyl)-2-morpholin-4-yl-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-N-(4-iodophenyl)-2-morpholin-4-yl-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 557.42 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(4-iodophenyl)-2-morpholin-4-yl-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 155513944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).