1-[4-[4-[[6-[(furan-2-ylmethylamino)methyl]-7-pentan-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C29H39N7O2 — CID 70950970

About 1-[4-[4-[[6-[(furan-2-ylmethylamino)methyl]-7-pentan-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[6-[(furan-2-ylmethylamino)methyl]-7-pentan-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 70950970) has the molecular formula C29H39N7O2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 1-[4-[4-[[6-[(furan-2-ylmethylamino)methyl]-7-pentan-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[6-[(furan-2-ylmethylamino)methyl]-7-pentan-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 70950970
• Molecular Formula: C29H39N7O2
• Molecular Weight: 517.68 g/mol
• Exact Mass: 517.32
• IUPAC Name: 1-[4-[4-[[6-[(furan-2-ylmethylamino)methyl]-7-pentan-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
• SMILES: CCC(CC)N1c2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2CC1CNCc1ccco1
• InChI: InChI=1S/C29H39N7O2/c1-4-24(5-2)36-26(19-30-20-27-7-6-16-38-27)17-22-18-31-29(33-28(22)36)32-23-8-10-25(11-9-23)35-14-12-34(13-15-35)21(3)37/h6-11,16,18,24,26,30H,4-5,12-15,17,19-20H2,1-3H3,(H,31,32,33)
• InChIKey: MHAAZEBREYONHM-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 89.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.68
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[6-[(furan-2-ylmethylamino)methyl]-7-pentan-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[6-[(furan-2-ylmethylamino)methyl]-7-pentan-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 70950970) is 1-[4-[4-[[6-[(furan-2-ylmethylamino)methyl]-7-pentan-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[6-[(furan-2-ylmethylamino)methyl]-7-pentan-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[6-[(furan-2-ylmethylamino)methyl]-7-pentan-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CCC(CC)N1c2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2CC1CNCc1ccco1.

What is the InChIKey of 1-[4-[4-[[6-[(furan-2-ylmethylamino)methyl]-7-pentan-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?

The InChIKey is MHAAZEBREYONHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O2/c1-4-24(5-2)36-26(19-30-20-27-7-6-16-38-27)17-22-18-31-29(33-28(22)36)32-23-8-10-25(11-9-23)35-14-12-34(13-15-35)21(3)37/h6-11,16,18,24,26,30H,4-5,12-15,17,19-20H2,1-3H3,(H,31,32,33).

What are the key properties of 1-[4-[4-[[6-[(furan-2-ylmethylamino)methyl]-7-pentan-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?

1-[4-[4-[[6-[(furan-2-ylmethylamino)methyl]-7-pentan-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 517.68 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[6-[(furan-2-ylmethylamino)methyl]-7-pentan-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 70950970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).