N-[1-(4-acetylanilino)-6-methylisoquinolin-5-yl]-4-aminothieno[3,2-d]pyrimidine-7-carboxamide

C25H20N6O2S — CID 71622312

IUPACN-[1-(4-acetylanilino)-6-methylisoquinolin-5-yl]-4-aminothieno[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)c1ccc(Nc2nccc3c(NC(=O)c4csc5c(N)ncnc45)c(C)ccc23)cc1
InChIInChI=1S/C25H20N6O2S/c1-13-3-8-18-17(9-10-27-24(18)30-16-6-4-15(5-7-16)14(2)32)20(13)31-25(33)19-11-34-22-21(19)28-12-29-23(22)26/h3-12H,1-2H3,(H,27,30)(H,31,33)(H2,26,28,29)
InChIKeyVDPIYNSZQSYYGQ-UHFFFAOYSA-N
MW468.54 g/mol
LogP5.33
Rot. Bonds5

About N-[1-(4-acetylanilino)-6-methylisoquinolin-5-yl]-4-aminothieno[3,2-d]pyrimidine-7-carboxamide

N-[1-(4-acetylanilino)-6-methylisoquinolin-5-yl]-4-aminothieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 71622312) has the molecular formula C25H20N6O2S and a molecular weight of 468.54 g/mol. Its IUPAC name is N-[1-(4-acetylanilino)-6-methylisoquinolin-5-yl]-4-aminothieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[1-(4-acetylanilino)-6-methylisoquinolin-5-yl]-4-aminothieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID71622312
Molecular FormulaC25H20N6O2S
Molecular Weight468.54 g/mol
Exact Mass468.14
IUPAC NameN-[1-(4-acetylanilino)-6-methylisoquinolin-5-yl]-4-aminothieno[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)c1ccc(Nc2nccc3c(NC(=O)c4csc5c(N)ncnc45)c(C)ccc23)cc1
InChIInChI=1S/C25H20N6O2S/c1-13-3-8-18-17(9-10-27-24(18)30-16-6-4-15(5-7-16)14(2)32)20(13)31-25(33)19-11-34-22-21(19)28-12-29-23(22)26/h3-12H,1-2H3,(H,27,30)(H,31,33)(H2,26,28,29)
InChIKeyVDPIYNSZQSYYGQ-UHFFFAOYSA-N
XLogP5.33
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetylanilino)-6-methylisoquinolin-5-yl]-4-aminothieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[1-(4-acetylanilino)-6-methylisoquinolin-5-yl]-4-aminothieno[3,2-d]pyrimidine-7-carboxamide (CID 71622312) is N-[1-(4-acetylanilino)-6-methylisoquinolin-5-yl]-4-aminothieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[1-(4-acetylanilino)-6-methylisoquinolin-5-yl]-4-aminothieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[1-(4-acetylanilino)-6-methylisoquinolin-5-yl]-4-aminothieno[3,2-d]pyrimidine-7-carboxamide is CC(=O)c1ccc(Nc2nccc3c(NC(=O)c4csc5c(N)ncnc45)c(C)ccc23)cc1.
What is the InChIKey of N-[1-(4-acetylanilino)-6-methylisoquinolin-5-yl]-4-aminothieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is VDPIYNSZQSYYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2S/c1-13-3-8-18-17(9-10-27-24(18)30-16-6-4-15(5-7-16)14(2)32)20(13)31-25(33)19-11-34-22-21(19)28-12-29-23(22)26/h3-12H,1-2H3,(H,27,30)(H,31,33)(H2,26,28,29).
What are the key properties of N-[1-(4-acetylanilino)-6-methylisoquinolin-5-yl]-4-aminothieno[3,2-d]pyrimidine-7-carboxamide?
N-[1-(4-acetylanilino)-6-methylisoquinolin-5-yl]-4-aminothieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 468.54 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-acetylanilino)-6-methylisoquinolin-5-yl]-4-aminothieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 71622312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).