2-amino-N-[2-[2-[2-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethyl]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide;4-[[4-(2-ethoxyethoxymethyl)phenyl]methoxy]-7H-pyrrolo[3,2-d]pyrimidin-2-amine

C51H74N10O12 — CID 157312105

About 2-amino-N-[2-[2-[2-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethyl]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide;4-[[4-(2-ethoxyethoxymethyl)phenyl]methoxy]-7H-pyrrolo[3,2-d]pyrimidin-2-amine

2-amino-N-[2-[2-[2-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethyl]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide;4-[[4-(2-ethoxyethoxymethyl)phenyl]methoxy]-7H-pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 157312105) has the molecular formula C51H74N10O12 and a molecular weight of 1019.21 g/mol. Its IUPAC name is 2-amino-N-[2-[2-[2-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethyl]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide;4-[[4-(2-ethoxyethoxymethyl)phenyl]methoxy]-7H-pyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 2-amino-N-[2-[2-[2-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethyl]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide;4-[[4-(2-ethoxyethoxymethyl)phenyl]methoxy]-7H-pyrrolo[3,2-d]pyrimidin-2-amine
• PubChem CID: 157312105
• Molecular Formula: C51H74N10O12
• Molecular Weight: 1019.21 g/mol
• Exact Mass: 1018.55
• IUPAC Name: 2-amino-N-[2-[2-[2-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethyl]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide;4-[[4-(2-ethoxyethoxymethyl)phenyl]methoxy]-7H-pyrrolo[3,2-d]pyrimidin-2-amine
• SMILES: CCOCCOCCNC(=O)CC(N)C(=O)NCCOCCOCCOCCCC(=O)CCc1ccc(COc2nccc(N)n2)cc1.CCOCCOCc1ccc(COc2nc(N)nc3c2N=CC3)cc1
• InChI: InChI=1S/C33H52N6O9.C18H22N4O3/c1-2-43-18-19-45-16-13-36-31(41)24-29(34)32(42)37-14-17-46-21-23-47-22-20-44-15-3-4-28(40)10-9-26-5-7-27(8-6-26)25-48-33-38-12-11-30(35)39-33;1-2-23-9-10-24-11-13-3-5-14(6-4-13)12-25-17-16-15(7-8-20-16)21-18(19)22-17/h5-8,11-12,29H,2-4,9-10,13-25,34H2,1H3,(H,36,41)(H,37,42)(H2,35,38,39);3-6,8H,2,7,9-12H2,1H3,(H2,19,21,22)
• InChIKey: BDDQIJRWIJXINO-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 300.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.21
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[2-[2-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethyl]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide;4-[[4-(2-ethoxyethoxymethyl)phenyl]methoxy]-7H-pyrrolo[3,2-d]pyrimidin-2-amine?

The IUPAC name of 2-amino-N-[2-[2-[2-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethyl]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide;4-[[4-(2-ethoxyethoxymethyl)phenyl]methoxy]-7H-pyrrolo[3,2-d]pyrimidin-2-amine (CID 157312105) is 2-amino-N-[2-[2-[2-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethyl]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide;4-[[4-(2-ethoxyethoxymethyl)phenyl]methoxy]-7H-pyrrolo[3,2-d]pyrimidin-2-amine.

What is the SMILES notation for 2-amino-N-[2-[2-[2-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethyl]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide;4-[[4-(2-ethoxyethoxymethyl)phenyl]methoxy]-7H-pyrrolo[3,2-d]pyrimidin-2-amine?

The canonical SMILES for 2-amino-N-[2-[2-[2-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethyl]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide;4-[[4-(2-ethoxyethoxymethyl)phenyl]methoxy]-7H-pyrrolo[3,2-d]pyrimidin-2-amine is CCOCCOCCNC(=O)CC(N)C(=O)NCCOCCOCCOCCCC(=O)CCc1ccc(COc2nccc(N)n2)cc1.CCOCCOCc1ccc(COc2nc(N)nc3c2N=CC3)cc1.

What is the InChIKey of 2-amino-N-[2-[2-[2-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethyl]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide;4-[[4-(2-ethoxyethoxymethyl)phenyl]methoxy]-7H-pyrrolo[3,2-d]pyrimidin-2-amine?

The InChIKey is BDDQIJRWIJXINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N6O9.C18H22N4O3/c1-2-43-18-19-45-16-13-36-31(41)24-29(34)32(42)37-14-17-46-21-23-47-22-20-44-15-3-4-28(40)10-9-26-5-7-27(8-6-26)25-48-33-38-12-11-30(35)39-33;1-2-23-9-10-24-11-13-3-5-14(6-4-13)12-25-17-16-15(7-8-20-16)21-18(19)22-17/h5-8,11-12,29H,2-4,9-10,13-25,34H2,1H3,(H,36,41)(H,37,42)(H2,35,38,39);3-6,8H,2,7,9-12H2,1H3,(H2,19,21,22).

What are the key properties of 2-amino-N-[2-[2-[2-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethyl]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide;4-[[4-(2-ethoxyethoxymethyl)phenyl]methoxy]-7H-pyrrolo[3,2-d]pyrimidin-2-amine?

2-amino-N-[2-[2-[2-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethyl]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide;4-[[4-(2-ethoxyethoxymethyl)phenyl]methoxy]-7H-pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 1019.21 g/mol, XLogP of 3.42, 38 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[2-[2-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethyl]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide;4-[[4-(2-ethoxyethoxymethyl)phenyl]methoxy]-7H-pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 157312105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).