N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide

C29H35N7O2 — CID 166477690

About N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide

N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 166477690) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide
• PubChem CID: 166477690
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide
• SMILES: CCN(CCN(C)C)c1ccc(Nc2nc3c(c(-c4cn(C)c5ccccc45)n2)CCO3)cc1NC(C)=O
• InChI: InChI=1S/C29H35N7O2/c1-6-36(15-14-34(3)4)26-12-11-20(17-24(26)30-19(2)37)31-29-32-27(22-13-16-38-28(22)33-29)23-18-35(5)25-10-8-7-9-21(23)25/h7-12,17-18H,6,13-16H2,1-5H3,(H,30,37)(H,31,32,33)
• InChIKey: XIBWZUNUNZWTHV-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	4.66
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 N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide (CID 166477690) is N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide is CCN(CCN(C)C)c1ccc(Nc2nc3c(c(-c4cn(C)c5ccccc45)n2)CCO3)cc1NC(C)=O.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide?

The InChIKey is XIBWZUNUNZWTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-6-36(15-14-34(3)4)26-12-11-20(17-24(26)30-19(2)37)31-29-32-27(22-13-16-38-28(22)33-29)23-18-35(5)25-10-8-7-9-21(23)25/h7-12,17-18H,6,13-16H2,1-5H3,(H,30,37)(H,31,32,33).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide?

N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 513.65 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 166477690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).