3-[[5-[3-[(diaminomethylideneamino)methyl]phenyl]thiophene-2-carbonyl]amino]-2-(pyrimidin-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid

C22H22F3N7O5S — CID 70096667

IUPAC3-[[5-[3-[(diaminomethylideneamino)methyl]phenyl]thiophene-2-carbonyl]amino]-2-(pyrimidin-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCc1cccc(-c2ccc(C(=O)NCC(Nc3ncccn3)C(=O)O)s2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N7O3S.C2HF3O2/c21-19(22)26-10-12-3-1-4-13(9-12)15-5-6-16(31-15)17(28)25-11-14(18(29)30)27-20-23-7-2-8-24-20;3-2(4,5)1(6)7/h1-9,14H,10-11H2,(H,25,28)(H,29,30)(H4,21,22,26)(H,23,24,27);(H,6,7)
InChIKeyVSDVETJDYUPSEE-UHFFFAOYSA-N
MW553.52 g/mol
LogP1.91
Rot. Bonds9

About 3-[[5-[3-[(diaminomethylideneamino)methyl]phenyl]thiophene-2-carbonyl]amino]-2-(pyrimidin-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid

3-[[5-[3-[(diaminomethylideneamino)methyl]phenyl]thiophene-2-carbonyl]amino]-2-(pyrimidin-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70096667) has the molecular formula C22H22F3N7O5S and a molecular weight of 553.52 g/mol. Its IUPAC name is 3-[[5-[3-[(diaminomethylideneamino)methyl]phenyl]thiophene-2-carbonyl]amino]-2-(pyrimidin-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[5-[3-[(diaminomethylideneamino)methyl]phenyl]thiophene-2-carbonyl]amino]-2-(pyrimidin-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID70096667
Molecular FormulaC22H22F3N7O5S
Molecular Weight553.52 g/mol
Exact Mass553.14
IUPAC Name3-[[5-[3-[(diaminomethylideneamino)methyl]phenyl]thiophene-2-carbonyl]amino]-2-(pyrimidin-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCc1cccc(-c2ccc(C(=O)NCC(Nc3ncccn3)C(=O)O)s2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N7O3S.C2HF3O2/c21-19(22)26-10-12-3-1-4-13(9-12)15-5-6-16(31-15)17(28)25-11-14(18(29)30)27-20-23-7-2-8-24-20;3-2(4,5)1(6)7/h1-9,14H,10-11H2,(H,25,28)(H,29,30)(H4,21,22,26)(H,23,24,27);(H,6,7)
InChIKeyVSDVETJDYUPSEE-UHFFFAOYSA-N
XLogP1.91
TPSA205.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.52
LogP ≤ 51.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-[(diaminomethylideneamino)methyl]phenyl]thiophene-2-carbonyl]amino]-2-(pyrimidin-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[5-[3-[(diaminomethylideneamino)methyl]phenyl]thiophene-2-carbonyl]amino]-2-(pyrimidin-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid (CID 70096667) is 3-[[5-[3-[(diaminomethylideneamino)methyl]phenyl]thiophene-2-carbonyl]amino]-2-(pyrimidin-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[5-[3-[(diaminomethylideneamino)methyl]phenyl]thiophene-2-carbonyl]amino]-2-(pyrimidin-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[5-[3-[(diaminomethylideneamino)methyl]phenyl]thiophene-2-carbonyl]amino]-2-(pyrimidin-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid is NC(N)=NCc1cccc(-c2ccc(C(=O)NCC(Nc3ncccn3)C(=O)O)s2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[5-[3-[(diaminomethylideneamino)methyl]phenyl]thiophene-2-carbonyl]amino]-2-(pyrimidin-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VSDVETJDYUPSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3S.C2HF3O2/c21-19(22)26-10-12-3-1-4-13(9-12)15-5-6-16(31-15)17(28)25-11-14(18(29)30)27-20-23-7-2-8-24-20;3-2(4,5)1(6)7/h1-9,14H,10-11H2,(H,25,28)(H,29,30)(H4,21,22,26)(H,23,24,27);(H,6,7).
What are the key properties of 3-[[5-[3-[(diaminomethylideneamino)methyl]phenyl]thiophene-2-carbonyl]amino]-2-(pyrimidin-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid?
3-[[5-[3-[(diaminomethylideneamino)methyl]phenyl]thiophene-2-carbonyl]amino]-2-(pyrimidin-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 553.52 g/mol, XLogP of 1.91, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-[(diaminomethylideneamino)methyl]phenyl]thiophene-2-carbonyl]amino]-2-(pyrimidin-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70096667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).