2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-4-hydroxy-3,3-dimethylbutan-1-one)

C56H58F3N13O7 — CID 158668078

IUPAC2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-4-hydroxy-3,3-dimethylbutan-1-one)
SMILESCC(C)(CO)CC(=O)c1cc(F)cc(-c2ccc3ncnc(N)c3n2)c1.CC(C)(CO)CC(=O)c1cc(F)cc(-c2ccc3ncnc(N)c3n2)c1.CC(C)(N)CO.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)O)c3)nc12
InChIInChI=1S/2C19H19FN4O2.C14H9FN4O2.C4H11NO/c2*1-19(2,9-25)8-16(26)12-5-11(6-13(20)7-12)14-3-4-15-17(24-14)18(21)23-10-22-15;15-9-4-7(3-8(5-9)14(20)21)10-1-2-11-12(19-10)13(16)18-6-17-11;1-4(2,5)3-6/h2*3-7,10,25H,8-9H2,1-2H3,(H2,21,22,23);1-6H,(H,20,21)(H2,16,17,18);6H,3,5H2,1-2H3
InChIKeyIDPLOSOLYYBGCU-UHFFFAOYSA-N
MW1082.16 g/mol
LogP7.84
Rot. Bonds13

About 2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-4-hydroxy-3,3-dimethylbutan-1-one)

2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-4-hydroxy-3,3-dimethylbutan-1-one) (PubChem CID 158668078) has the molecular formula C56H58F3N13O7 and a molecular weight of 1082.16 g/mol. Its IUPAC name is 2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-4-hydroxy-3,3-dimethylbutan-1-one).

Molecular Properties

Compound Name2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-4-hydroxy-3,3-dimethylbutan-1-one)
PubChem CID158668078
Molecular FormulaC56H58F3N13O7
Molecular Weight1082.16 g/mol
Exact Mass1081.45
IUPAC Name2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-4-hydroxy-3,3-dimethylbutan-1-one)
SMILESCC(C)(CO)CC(=O)c1cc(F)cc(-c2ccc3ncnc(N)c3n2)c1.CC(C)(CO)CC(=O)c1cc(F)cc(-c2ccc3ncnc(N)c3n2)c1.CC(C)(N)CO.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)O)c3)nc12
InChIInChI=1S/2C19H19FN4O2.C14H9FN4O2.C4H11NO/c2*1-19(2,9-25)8-16(26)12-5-11(6-13(20)7-12)14-3-4-15-17(24-14)18(21)23-10-22-15;15-9-4-7(3-8(5-9)14(20)21)10-1-2-11-12(19-10)13(16)18-6-17-11;1-4(2,5)3-6/h2*3-7,10,25H,8-9H2,1-2H3,(H2,21,22,23);1-6H,(H,20,21)(H2,16,17,18);6H,3,5H2,1-2H3
InChIKeyIDPLOSOLYYBGCU-UHFFFAOYSA-N
XLogP7.84
TPSA352.22 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001082.16
LogP ≤ 57.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze 2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-4-hydroxy-3,3-dimethylbutan-1-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-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)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-4-hydroxy-3,3-dimethylbutan-1-one) (CID 158668078) is 2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-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)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-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)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-4-hydroxy-3,3-dimethylbutan-1-one) is CC(C)(CO)CC(=O)c1cc(F)cc(-c2ccc3ncnc(N)c3n2)c1.CC(C)(CO)CC(=O)c1cc(F)cc(-c2ccc3ncnc(N)c3n2)c1.CC(C)(N)CO.Nc1ncnc2ccc(-c3cc(F)cc(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)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-4-hydroxy-3,3-dimethylbutan-1-one)?
The InChIKey is IDPLOSOLYYBGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H19FN4O2.C14H9FN4O2.C4H11NO/c2*1-19(2,9-25)8-16(26)12-5-11(6-13(20)7-12)14-3-4-15-17(24-14)18(21)23-10-22-15;15-9-4-7(3-8(5-9)14(20)21)10-1-2-11-12(19-10)13(16)18-6-17-11;1-4(2,5)3-6/h2*3-7,10,25H,8-9H2,1-2H3,(H2,21,22,23);1-6H,(H,20,21)(H2,16,17,18);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)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-4-hydroxy-3,3-dimethylbutan-1-one)?
2-amino-2-methylpropan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-4-hydroxy-3,3-dimethylbutan-1-one) has a molecular weight of 1082.16 g/mol, XLogP of 7.84, 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)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-4-hydroxy-3,3-dimethylbutan-1-one) is sourced from PubChem (CID 158668078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).