3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid

C24H28F3N5O7 — CID 22905041

IUPAC3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(OCCCc2ccc3c(c2)C(=O)N(C(C)CC(=O)O)CC(=O)N3C)nc(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N5O5.C2HF3O2/c1-13-9-18(25-22(23)24-13)32-8-4-5-15-6-7-17-16(11-15)21(31)27(12-19(28)26(17)3)14(2)10-20(29)30;3-2(4,5)1(6)7/h6-7,9,11,14H,4-5,8,10,12H2,1-3H3,(H,29,30)(H2,23,24,25);(H,6,7)
InChIKeyOBBWRDSIMYFLMS-UHFFFAOYSA-N
MW555.51 g/mol
LogP2.29
Rot. Bonds8

About 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid

3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22905041) has the molecular formula C24H28F3N5O7 and a molecular weight of 555.51 g/mol. Its IUPAC name is 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID22905041
Molecular FormulaC24H28F3N5O7
Molecular Weight555.51 g/mol
Exact Mass555.19
IUPAC Name3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(OCCCc2ccc3c(c2)C(=O)N(C(C)CC(=O)O)CC(=O)N3C)nc(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N5O5.C2HF3O2/c1-13-9-18(25-22(23)24-13)32-8-4-5-15-6-7-17-16(11-15)21(31)27(12-19(28)26(17)3)14(2)10-20(29)30;3-2(4,5)1(6)7/h6-7,9,11,14H,4-5,8,10,12H2,1-3H3,(H,29,30)(H2,23,24,25);(H,6,7)
InChIKeyOBBWRDSIMYFLMS-UHFFFAOYSA-N
XLogP2.29
TPSA176.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.51
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid (CID 22905041) is 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid is Cc1cc(OCCCc2ccc3c(c2)C(=O)N(C(C)CC(=O)O)CC(=O)N3C)nc(N)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OBBWRDSIMYFLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5.C2HF3O2/c1-13-9-18(25-22(23)24-13)32-8-4-5-15-6-7-17-16(11-15)21(31)27(12-19(28)26(17)3)14(2)10-20(29)30;3-2(4,5)1(6)7/h6-7,9,11,14H,4-5,8,10,12H2,1-3H3,(H,29,30)(H2,23,24,25);(H,6,7).
What are the key properties of 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid?
3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 555.51 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22905041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).