(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C23H21ClF3N7O3 — CID 20680563

IUPAC(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESNc1ncnc2cc(CN3CC[C@H](NCc4nc5ccc(Cl)cc5[nH]4)C3=O)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20ClN7O.C2HF3O2/c22-13-2-4-15-18(8-13)28-19(27-15)9-24-16-5-6-29(21(16)30)10-12-1-3-14-17(7-12)25-11-26-20(14)23;3-2(4,5)1(6)7/h1-4,7-8,11,16,24H,5-6,9-10H2,(H,27,28)(H2,23,25,26);(H,6,7)/t16-;/m0./s1
InChIKeyRFDRXQLENOCOAF-NTISSMGPSA-N
MW535.91 g/mol
LogP3.27
Rot. Bonds5

About (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 20680563) has the molecular formula C23H21ClF3N7O3 and a molecular weight of 535.91 g/mol. Its IUPAC name is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID20680563
Molecular FormulaC23H21ClF3N7O3
Molecular Weight535.91 g/mol
Exact Mass535.13
IUPAC Name(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESNc1ncnc2cc(CN3CC[C@H](NCc4nc5ccc(Cl)cc5[nH]4)C3=O)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20ClN7O.C2HF3O2/c22-13-2-4-15-18(8-13)28-19(27-15)9-24-16-5-6-29(21(16)30)10-12-1-3-14-17(7-12)25-11-26-20(14)23;3-2(4,5)1(6)7/h1-4,7-8,11,16,24H,5-6,9-10H2,(H,27,28)(H2,23,25,26);(H,6,7)/t16-;/m0./s1
InChIKeyRFDRXQLENOCOAF-NTISSMGPSA-N
XLogP3.27
TPSA150.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.91
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 20680563) is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is Nc1ncnc2cc(CN3CC[C@H](NCc4nc5ccc(Cl)cc5[nH]4)C3=O)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is RFDRXQLENOCOAF-NTISSMGPSA-N. The full InChI is InChI=1S/C21H20ClN7O.C2HF3O2/c22-13-2-4-15-18(8-13)28-19(27-15)9-24-16-5-6-29(21(16)30)10-12-1-3-14-17(7-12)25-11-26-20(14)23;3-2(4,5)1(6)7/h1-4,7-8,11,16,24H,5-6,9-10H2,(H,27,28)(H2,23,25,26);(H,6,7)/t16-;/m0./s1.
What are the key properties of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 535.91 g/mol, XLogP of 3.27, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20680563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).