5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid

C25H24N6O3S — CID 87602363

IUPAC5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid
SMILESCc1cnc(Nc2ccc(N3CCOCC3)c(C(=O)S)c2)nc1-c1ccc(C(=O)NCC#N)cc1
InChIInChI=1S/C25H24N6O3S/c1-16-15-28-25(30-22(16)17-2-4-18(5-3-17)23(32)27-9-8-26)29-19-6-7-21(20(14-19)24(33)35)31-10-12-34-13-11-31/h2-7,14-15H,9-13H2,1H3,(H,27,32)(H,33,35)(H,28,29,30)
InChIKeyUFKSUWZWHWLDPF-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.36
Rot. Bonds7

About 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid

5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid (PubChem CID 87602363) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid
PubChem CID87602363
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC Name5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid
SMILESCc1cnc(Nc2ccc(N3CCOCC3)c(C(=O)S)c2)nc1-c1ccc(C(=O)NCC#N)cc1
InChIInChI=1S/C25H24N6O3S/c1-16-15-28-25(30-22(16)17-2-4-18(5-3-17)23(32)27-9-8-26)29-19-6-7-21(20(14-19)24(33)35)31-10-12-34-13-11-31/h2-7,14-15H,9-13H2,1H3,(H,27,32)(H,33,35)(H,28,29,30)
InChIKeyUFKSUWZWHWLDPF-UHFFFAOYSA-N
XLogP3.36
TPSA120.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid?
The IUPAC name of 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid (CID 87602363) is 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid.
What is the SMILES notation for 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid?
The canonical SMILES for 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid is Cc1cnc(Nc2ccc(N3CCOCC3)c(C(=O)S)c2)nc1-c1ccc(C(=O)NCC#N)cc1.
What is the InChIKey of 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid?
The InChIKey is UFKSUWZWHWLDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-16-15-28-25(30-22(16)17-2-4-18(5-3-17)23(32)27-9-8-26)29-19-6-7-21(20(14-19)24(33)35)31-10-12-34-13-11-31/h2-7,14-15H,9-13H2,1H3,(H,27,32)(H,33,35)(H,28,29,30).
What are the key properties of 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid?
5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid has a molecular weight of 488.57 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid is sourced from PubChem (CID 87602363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).