6-[[4-[4-[(2-fluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one

C24H31FN6O2 — CID 141343217

About 6-[[4-[4-[(2-fluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one

6-[[4-[4-[(2-fluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one (PubChem CID 141343217) has the molecular formula C24H31FN6O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 6-[[4-[4-[(2-fluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one.

Molecular Properties

• Compound Name: 6-[[4-[4-[(2-fluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one
• PubChem CID: 141343217
• Molecular Formula: C24H31FN6O2
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.25
• IUPAC Name: 6-[[4-[4-[(2-fluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one
• SMILES: CC1(C)C(=O)NC2=CC(Nc3nc(N4CCC(CNCCF)CC4)c4occc4n3)=CCC21
• InChI: InChI=1S/C24H31FN6O2/c1-24(2)17-4-3-16(13-19(17)28-22(24)32)27-23-29-18-7-12-33-20(18)21(30-23)31-10-5-15(6-11-31)14-26-9-8-25/h3,7,12-13,15,17,26H,4-6,8-11,14H2,1-2H3,(H,28,32)(H,27,29,30)
• InChIKey: MTGHESXUNRVNNF-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 95.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-[(2-fluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one?

The IUPAC name of 6-[[4-[4-[(2-fluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one (CID 141343217) is 6-[[4-[4-[(2-fluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one.

What is the SMILES notation for 6-[[4-[4-[(2-fluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one?

The canonical SMILES for 6-[[4-[4-[(2-fluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one is CC1(C)C(=O)NC2=CC(Nc3nc(N4CCC(CNCCF)CC4)c4occc4n3)=CCC21.

What is the InChIKey of 6-[[4-[4-[(2-fluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one?

The InChIKey is MTGHESXUNRVNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O2/c1-24(2)17-4-3-16(13-19(17)28-22(24)32)27-23-29-18-7-12-33-20(18)21(30-23)31-10-5-15(6-11-31)14-26-9-8-25/h3,7,12-13,15,17,26H,4-6,8-11,14H2,1-2H3,(H,28,32)(H,27,29,30).

What are the key properties of 6-[[4-[4-[(2-fluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one?

6-[[4-[4-[(2-fluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one has a molecular weight of 454.55 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[4-[(2-fluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one is sourced from PubChem (CID 141343217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).