2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxy-3,3-dimethylbutan-1-one)

C56H61N13O7 — CID 158171039

About 2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxy-3,3-dimethylbutan-1-one)

2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxy-3,3-dimethylbutan-1-one) (PubChem CID 158171039) has the molecular formula C56H61N13O7 and a molecular weight of 1028.19 g/mol. Its IUPAC name is 2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxy-3,3-dimethylbutan-1-one).

Molecular Properties

• Compound Name: 2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxy-3,3-dimethylbutan-1-one)
• PubChem CID: 158171039
• Molecular Formula: C56H61N13O7
• Molecular Weight: 1028.19 g/mol
• Exact Mass: 1027.48
• IUPAC Name: 2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxy-3,3-dimethylbutan-1-one)
• SMILES: CC(C)(CO)CC(=O)c1cccc(-c2ccc3ncnc(N)c3n2)c1.CC(C)(CO)CC(=O)c1cccc(-c2ccc3ncnc(N)c3n2)c1.CC(C)(N)CO.Nc1ncnc2ccc(-c3cccc(C(=O)O)c3)nc12
• InChI: InChI=1S/2C19H20N4O2.C14H10N4O2.C4H11NO/c2*1-19(2,10-24)9-16(25)13-5-3-4-12(8-13)14-6-7-15-17(23-14)18(20)22-11-21-15;15-13-12-11(16-7-17-13)5-4-10(18-12)8-2-1-3-9(6-8)14(19)20;1-4(2,5)3-6/h2*3-8,11,24H,9-10H2,1-2H3,(H2,20,21,22);1-7H,(H,19,20)(H2,15,16,17);6H,3,5H2,1-2H3
• InChIKey: FXLLMGGEXKTOBE-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 352.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1028.19
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of 2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxy-3,3-dimethylbutan-1-one) (CID 158171039) is 2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxy-3,3-dimethylbutan-1-one).

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

The canonical SMILES for 2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxy-3,3-dimethylbutan-1-one) is CC(C)(CO)CC(=O)c1cccc(-c2ccc3ncnc(N)c3n2)c1.CC(C)(CO)CC(=O)c1cccc(-c2ccc3ncnc(N)c3n2)c1.CC(C)(N)CO.Nc1ncnc2ccc(-c3cccc(C(=O)O)c3)nc12.

What is the InChIKey of 2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxy-3,3-dimethylbutan-1-one)?

The InChIKey is FXLLMGGEXKTOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H20N4O2.C14H10N4O2.C4H11NO/c2*1-19(2,10-24)9-16(25)13-5-3-4-12(8-13)14-6-7-15-17(23-14)18(20)22-11-21-15;15-13-12-11(16-7-17-13)5-4-10(18-12)8-2-1-3-9(6-8)14(19)20;1-4(2,5)3-6/h2*3-8,11,24H,9-10H2,1-2H3,(H2,20,21,22);1-7H,(H,19,20)(H2,15,16,17);6H,3,5H2,1-2H3.

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

2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxy-3,3-dimethylbutan-1-one) has a molecular weight of 1028.19 g/mol, XLogP of 7.42, 13 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)benzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-hydroxy-3,3-dimethylbutan-1-one) is sourced from PubChem (CID 158171039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).