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

C27H33N9O — CID 135355927

IUPAC5-tert-butyl-4-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-triazole-3-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3nnc(C(C)(C)C)n3C)n2)cn1
InChIInChI=1S/C27H33N9O/c1-27(2,3)25-34-33-23(36(25)5)24(37)31-22-9-7-6-8-17-14-18(10-11-20(17)22)21-12-13-28-26(32-21)30-19-15-29-35(4)16-19/h10-16,22H,6-9H2,1-5H3,(H,31,37)(H,28,30,32)
InChIKeyDQLBEZLARAKITM-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.24
Rot. Bonds5

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

5-tert-butyl-4-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 135355927) has the molecular formula C27H33N9O and a molecular weight of 499.62 g/mol. Its IUPAC name is 5-tert-butyl-4-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-4-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-triazole-3-carboxamide
PubChem CID135355927
Molecular FormulaC27H33N9O
Molecular Weight499.62 g/mol
Exact Mass499.28
IUPAC Name5-tert-butyl-4-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-triazole-3-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3nnc(C(C)(C)C)n3C)n2)cn1
InChIInChI=1S/C27H33N9O/c1-27(2,3)25-34-33-23(36(25)5)24(37)31-22-9-7-6-8-17-14-18(10-11-20(17)22)21-12-13-28-26(32-21)30-19-15-29-35(4)16-19/h10-16,22H,6-9H2,1-5H3,(H,31,37)(H,28,30,32)
InChIKeyDQLBEZLARAKITM-UHFFFAOYSA-N
XLogP4.24
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-tert-butyl-4-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-triazole-3-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-4-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-4-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-triazole-3-carboxamide (CID 135355927) is 5-tert-butyl-4-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-4-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-4-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-triazole-3-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3nnc(C(C)(C)C)n3C)n2)cn1.
What is the InChIKey of 5-tert-butyl-4-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is DQLBEZLARAKITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O/c1-27(2,3)25-34-33-23(36(25)5)24(37)31-22-9-7-6-8-17-14-18(10-11-20(17)22)21-12-13-28-26(32-21)30-19-15-29-35(4)16-19/h10-16,22H,6-9H2,1-5H3,(H,31,37)(H,28,30,32).
What are the key properties of 5-tert-butyl-4-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-triazole-3-carboxamide?
5-tert-butyl-4-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135355927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).