4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C29H24N6O2S — CID 25262604

About 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 25262604) has the molecular formula C29H24N6O2S and a molecular weight of 520.62 g/mol. Its IUPAC name is 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 25262604
• Molecular Formula: C29H24N6O2S
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.17
• IUPAC Name: 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: Cc1nccn1Cc1ccc(Nc2nc(-c3ccc(-c4ccc5c(c4)OCCO5)s3)c3cc[nH]c3n2)cc1
• InChI: InChI=1S/C29H24N6O2S/c1-18-30-12-13-35(18)17-19-2-5-21(6-3-19)32-29-33-27(22-10-11-31-28(22)34-29)26-9-8-25(38-26)20-4-7-23-24(16-20)37-15-14-36-23/h2-13,16H,14-15,17H2,1H3,(H2,31,32,33,34)
• InChIKey: VXQMJWOJQRQDLB-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 89.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 25262604) is 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Cc1nccn1Cc1ccc(Nc2nc(-c3ccc(-c4ccc5c(c4)OCCO5)s3)c3cc[nH]c3n2)cc1.

What is the InChIKey of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is VXQMJWOJQRQDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O2S/c1-18-30-12-13-35(18)17-19-2-5-21(6-3-19)32-29-33-27(22-10-11-31-28(22)34-29)26-9-8-25(38-26)20-4-7-23-24(16-20)37-15-14-36-23/h2-13,16H,14-15,17H2,1H3,(H2,31,32,33,34).

What are the key properties of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 520.62 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 25262604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).