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

C29H31N7O2 — CID 162663650

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

N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[6-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 162663650) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[6-(4-methoxyphenyl)-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-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
• PubChem CID: 162663650
• Molecular Formula: C29H31N7O2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.25
• IUPAC Name: N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[6-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
• SMILES: COc1ccc(-c2cc3c(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)nn5C)cc4)ncnc3[nH]2)cc1
• InChI: InChI=1S/C29H31N7O2/c1-29(2,3)24-16-25(36(4)35-24)34-26(37)14-18-6-10-20(11-7-18)32-27-22-15-23(33-28(22)31-17-30-27)19-8-12-21(38-5)13-9-19/h6-13,15-17H,14H2,1-5H3,(H,34,37)(H2,30,31,32,33)
• InChIKey: DRVBHPBGFGRENM-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 109.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.59
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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide (CID 162663650) is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[6-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide is COc1ccc(-c2cc3c(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)nn5C)cc4)ncnc3[nH]2)cc1.

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

The InChIKey is DRVBHPBGFGRENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-29(2,3)24-16-25(36(4)35-24)34-26(37)14-18-6-10-20(11-7-18)32-27-22-15-23(33-28(22)31-17-30-27)19-8-12-21(38-5)13-9-19/h6-13,15-17H,14H2,1-5H3,(H,34,37)(H2,30,31,32,33).

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

N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[6-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 509.61 g/mol, XLogP of 5.59, 7 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-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 162663650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).