5-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-thiadiazole-2-carboxamide

C26H30N8OS — CID 135355929

IUPAC5-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3nnc(C(C)(C)C)s3)n2)cn1
InChIInChI=1S/C26H30N8OS/c1-26(2,3)24-33-32-23(36-24)22(35)30-21-8-6-5-7-16-13-17(9-10-19(16)21)20-11-12-27-25(31-20)29-18-14-28-34(4)15-18/h9-15,21H,5-8H2,1-4H3,(H,30,35)(H,27,29,31)
InChIKeyRYEIKZZQEPGVSW-UHFFFAOYSA-N
MW502.65 g/mol
LogP4.97
Rot. Bonds5

About 5-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-thiadiazole-2-carboxamide

5-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 135355929) has the molecular formula C26H30N8OS and a molecular weight of 502.65 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID135355929
Molecular FormulaC26H30N8OS
Molecular Weight502.65 g/mol
Exact Mass502.23
IUPAC Name5-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3nnc(C(C)(C)C)s3)n2)cn1
InChIInChI=1S/C26H30N8OS/c1-26(2,3)24-33-32-23(36-24)22(35)30-21-8-6-5-7-16-13-17(9-10-19(16)21)20-11-12-27-25(31-20)29-18-14-28-34(4)15-18/h9-15,21H,5-8H2,1-4H3,(H,30,35)(H,27,29,31)
InChIKeyRYEIKZZQEPGVSW-UHFFFAOYSA-N
XLogP4.97
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-thiadiazole-2-carboxamide 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 5-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-thiadiazole-2-carboxamide (CID 135355929) is 5-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-thiadiazole-2-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3nnc(C(C)(C)C)s3)n2)cn1.
What is the InChIKey of 5-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RYEIKZZQEPGVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8OS/c1-26(2,3)24-33-32-23(36-24)22(35)30-21-8-6-5-7-16-13-17(9-10-19(16)21)20-11-12-27-25(31-20)29-18-14-28-34(4)15-18/h9-15,21H,5-8H2,1-4H3,(H,30,35)(H,27,29,31).
What are the key properties of 5-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-thiadiazole-2-carboxamide?
5-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 502.65 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 135355929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).