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

C28H32N8O — CID 166630299

IUPAC2-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrimidine-5-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3cnc(C(C)(C)C)nc3)n2)cn1
InChIInChI=1S/C28H32N8O/c1-28(2,3)26-30-14-20(15-31-26)25(37)34-24-8-6-5-7-18-13-19(9-10-22(18)24)23-11-12-29-27(35-23)33-21-16-32-36(4)17-21/h9-17,24H,5-8H2,1-4H3,(H,34,37)(H,29,33,35)
InChIKeyDTIZAKWUPGYKSU-UHFFFAOYSA-N
MW496.62 g/mol
LogP4.91
Rot. Bonds5

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

2-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrimidine-5-carboxamide (PubChem CID 166630299) has the molecular formula C28H32N8O and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrimidine-5-carboxamide
PubChem CID166630299
Molecular FormulaC28H32N8O
Molecular Weight496.62 g/mol
Exact Mass496.27
IUPAC Name2-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrimidine-5-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3cnc(C(C)(C)C)nc3)n2)cn1
InChIInChI=1S/C28H32N8O/c1-28(2,3)26-30-14-20(15-31-26)25(37)34-24-8-6-5-7-18-13-19(9-10-22(18)24)23-11-12-29-27(35-23)33-21-16-32-36(4)17-21/h9-17,24H,5-8H2,1-4H3,(H,34,37)(H,29,33,35)
InChIKeyDTIZAKWUPGYKSU-UHFFFAOYSA-N
XLogP4.91
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrimidine-5-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 2-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrimidine-5-carboxamide (CID 166630299) is 2-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrimidine-5-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3cnc(C(C)(C)C)nc3)n2)cn1.
What is the InChIKey of 2-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrimidine-5-carboxamide?
The InChIKey is DTIZAKWUPGYKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O/c1-28(2,3)26-30-14-20(15-31-26)25(37)34-24-8-6-5-7-18-13-19(9-10-22(18)24)23-11-12-29-27(35-23)33-21-16-32-36(4)17-21/h9-17,24H,5-8H2,1-4H3,(H,34,37)(H,29,33,35).
What are the key properties of 2-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrimidine-5-carboxamide?
2-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrimidine-5-carboxamide has a molecular weight of 496.62 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 166630299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).