N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide

C26H27N7OS — CID 162643905

About N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide

N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide (PubChem CID 162643905) has the molecular formula C26H27N7OS and a molecular weight of 485.62 g/mol. Its IUPAC name is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
• PubChem CID: 162643905
• Molecular Formula: C26H27N7OS
• Molecular Weight: 485.62 g/mol
• Exact Mass: 485.20
• IUPAC Name: N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
• SMILES: Cn1nc(C(C)(C)C)cc1NC(=O)Cc1ccc(Nc2ncnc3[nH]c(-c4ccsc4)cc23)cc1
• InChI: InChI=1S/C26H27N7OS/c1-26(2,3)21-13-22(33(4)32-21)31-23(34)11-16-5-7-18(8-6-16)29-24-19-12-20(17-9-10-35-14-17)30-25(19)28-15-27-24/h5-10,12-15H,11H2,1-4H3,(H,31,34)(H2,27,28,29,30)
• InChIKey: POIRYJSGFIJBSD-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 100.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.62
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide?

The IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide (CID 162643905) is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide.

What is the SMILES notation for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide?

The canonical SMILES for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide is Cn1nc(C(C)(C)C)cc1NC(=O)Cc1ccc(Nc2ncnc3[nH]c(-c4ccsc4)cc23)cc1.

What is the InChIKey of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide?

The InChIKey is POIRYJSGFIJBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7OS/c1-26(2,3)21-13-22(33(4)32-21)31-23(34)11-16-5-7-18(8-6-16)29-24-19-12-20(17-9-10-35-14-17)30-25(19)28-15-27-24/h5-10,12-15H,11H2,1-4H3,(H,31,34)(H2,27,28,29,30).

What are the key properties of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide?

N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide has a molecular weight of 485.62 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide is sourced from PubChem (CID 162643905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).