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-pyrrolidin-1-ylbutan-1-one);2-pyrrolidin-1-ylethanamine

C62H67F3N16O4 — CID 158684281

IUPAC3-(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-pyrrolidin-1-ylbutan-1-one);2-pyrrolidin-1-ylethanamine
SMILESNCCN1CCCC1.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)CCCN4CCCC4)c3)nc12.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)CCCN4CCCC4)c3)nc12.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)O)c3)nc12
InChIInChI=1S/2C21H22FN5O.C14H9FN4O2.C6H14N2/c2*22-16-11-14(17-5-6-18-20(26-17)21(23)25-13-24-18)10-15(12-16)19(28)4-3-9-27-7-1-2-8-27;15-9-4-7(3-8(5-9)14(20)21)10-1-2-11-12(19-10)13(16)18-6-17-11;7-3-6-8-4-1-2-5-8/h2*5-6,10-13H,1-4,7-9H2,(H2,23,24,25);1-6H,(H,20,21)(H2,16,17,18);1-7H2
InChIKeyIFNMPOBZOYPZHG-UHFFFAOYSA-N
MW1157.32 g/mol
LogP9.10
Rot. Bonds16

About 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-pyrrolidin-1-ylbutan-1-one);2-pyrrolidin-1-ylethanamine

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-pyrrolidin-1-ylbutan-1-one);2-pyrrolidin-1-ylethanamine (PubChem CID 158684281) has the molecular formula C62H67F3N16O4 and a molecular weight of 1157.32 g/mol. Its IUPAC name is 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-pyrrolidin-1-ylbutan-1-one);2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound Name3-(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-pyrrolidin-1-ylbutan-1-one);2-pyrrolidin-1-ylethanamine
PubChem CID158684281
Molecular FormulaC62H67F3N16O4
Molecular Weight1157.32 g/mol
Exact Mass1156.55
IUPAC Name3-(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-pyrrolidin-1-ylbutan-1-one);2-pyrrolidin-1-ylethanamine
SMILESNCCN1CCCC1.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)CCCN4CCCC4)c3)nc12.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)CCCN4CCCC4)c3)nc12.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)O)c3)nc12
InChIInChI=1S/2C21H22FN5O.C14H9FN4O2.C6H14N2/c2*22-16-11-14(17-5-6-18-20(26-17)21(23)25-13-24-18)10-15(12-16)19(28)4-3-9-27-7-1-2-8-27;15-9-4-7(3-8(5-9)14(20)21)10-1-2-11-12(19-10)13(16)18-6-17-11;7-3-6-8-4-1-2-5-8/h2*5-6,10-13H,1-4,7-9H2,(H2,23,24,25);1-6H,(H,20,21)(H2,16,17,18);1-7H2
InChIKeyIFNMPOBZOYPZHG-UHFFFAOYSA-N
XLogP9.10
TPSA301.25 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.32
LogP ≤ 59.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 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-pyrrolidin-1-ylbutan-1-one);2-pyrrolidin-1-ylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-pyrrolidin-1-ylbutan-1-one);2-pyrrolidin-1-ylethanamine?
The IUPAC name of 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-pyrrolidin-1-ylbutan-1-one);2-pyrrolidin-1-ylethanamine (CID 158684281) is 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-pyrrolidin-1-ylbutan-1-one);2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for 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-pyrrolidin-1-ylbutan-1-one);2-pyrrolidin-1-ylethanamine?
The canonical SMILES for 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-pyrrolidin-1-ylbutan-1-one);2-pyrrolidin-1-ylethanamine is NCCN1CCCC1.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)CCCN4CCCC4)c3)nc12.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)CCCN4CCCC4)c3)nc12.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)O)c3)nc12.
What is the InChIKey of 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-pyrrolidin-1-ylbutan-1-one);2-pyrrolidin-1-ylethanamine?
The InChIKey is IFNMPOBZOYPZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H22FN5O.C14H9FN4O2.C6H14N2/c2*22-16-11-14(17-5-6-18-20(26-17)21(23)25-13-24-18)10-15(12-16)19(28)4-3-9-27-7-1-2-8-27;15-9-4-7(3-8(5-9)14(20)21)10-1-2-11-12(19-10)13(16)18-6-17-11;7-3-6-8-4-1-2-5-8/h2*5-6,10-13H,1-4,7-9H2,(H2,23,24,25);1-6H,(H,20,21)(H2,16,17,18);1-7H2.
What are the key properties of 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-pyrrolidin-1-ylbutan-1-one);2-pyrrolidin-1-ylethanamine?
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-pyrrolidin-1-ylbutan-1-one);2-pyrrolidin-1-ylethanamine has a molecular weight of 1157.32 g/mol, XLogP of 9.10, 16 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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-pyrrolidin-1-ylbutan-1-one);2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 158684281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).