2-aminoethanol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxybutan-1-one)

C50H49N13O7 — CID 157378764

About 2-aminoethanol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxybutan-1-one)

2-aminoethanol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxybutan-1-one) (PubChem CID 157378764) has the molecular formula C50H49N13O7 and a molecular weight of 944.03 g/mol. Its IUPAC name is 2-aminoethanol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxybutan-1-one).

Molecular Properties

• Compound Name: 2-aminoethanol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxybutan-1-one)
• PubChem CID: 157378764
• Molecular Formula: C50H49N13O7
• Molecular Weight: 944.03 g/mol
• Exact Mass: 943.39
• IUPAC Name: 2-aminoethanol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxybutan-1-one)
• SMILES: NCCO.Nc1ncnc2ccc(-c3cccc(C(=O)CCCO)c3)nc12.Nc1ncnc2ccc(-c3cccc(C(=O)CCCO)c3)nc12.Nc1ncnc2ccc(-c3cccc(C(=O)O)c3)nc12
• InChI: InChI=1S/2C17H16N4O2.C14H10N4O2.C2H7NO/c2*18-17-16-14(19-10-20-17)7-6-13(21-16)11-3-1-4-12(9-11)15(23)5-2-8-22;15-13-12-11(16-7-17-13)5-4-10(18-12)8-2-1-3-9(6-8)14(19)20;3-1-2-4/h2*1,3-4,6-7,9-10,22H,2,5,8H2,(H2,18,19,20);1-7H,(H,19,20)(H2,15,16,17);4H,1-3H2
• InChIKey: BKPZTHUYQNZRHB-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 352.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	944.03
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxybutan-1-one)?

The IUPAC name of 2-aminoethanol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxybutan-1-one) (CID 157378764) is 2-aminoethanol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxybutan-1-one).

What is the SMILES notation for 2-aminoethanol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxybutan-1-one)?

The canonical SMILES for 2-aminoethanol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxybutan-1-one) is NCCO.Nc1ncnc2ccc(-c3cccc(C(=O)CCCO)c3)nc12.Nc1ncnc2ccc(-c3cccc(C(=O)CCCO)c3)nc12.Nc1ncnc2ccc(-c3cccc(C(=O)O)c3)nc12.

What is the InChIKey of 2-aminoethanol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxybutan-1-one)?

The InChIKey is BKPZTHUYQNZRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H16N4O2.C14H10N4O2.C2H7NO/c2*18-17-16-14(19-10-20-17)7-6-13(21-16)11-3-1-4-12(9-11)15(23)5-2-8-22;15-13-12-11(16-7-17-13)5-4-10(18-12)8-2-1-3-9(6-8)14(19)20;3-1-2-4/h2*1,3-4,6-7,9-10,22H,2,5,8H2,(H2,18,19,20);1-7H,(H,19,20)(H2,15,16,17);4H,1-3H2.

What are the key properties of 2-aminoethanol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxybutan-1-one)?

2-aminoethanol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxybutan-1-one) has a molecular weight of 944.03 g/mol, XLogP of 5.37, 13 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethanol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxybutan-1-one) is sourced from PubChem (CID 157378764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).