5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(1-methyl-3-propan-2-ylpyrazol-5-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid

C23H23FN6O3 — CID 166671632

IUPAC5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(1-methyl-3-propan-2-ylpyrazol-5-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid
SMILESCC(C)c1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C(=O)O)nc23)n(C)n1
InChIInChI=1S/C23H23FN6O3/c1-12(2)17-8-19(29(3)28-17)15-10-26-23(30-11-18(22(31)32)27-21(15)30)25-9-14-13-6-7-33-20(13)5-4-16(14)24/h4-5,8,10-12H,6-7,9H2,1-3H3,(H,25,26)(H,31,32)
InChIKeyHZMKYGRDRJPESQ-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.64
Rot. Bonds6

About 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(1-methyl-3-propan-2-ylpyrazol-5-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid

5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(1-methyl-3-propan-2-ylpyrazol-5-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid (PubChem CID 166671632) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(1-methyl-3-propan-2-ylpyrazol-5-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(1-methyl-3-propan-2-ylpyrazol-5-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid
PubChem CID166671632
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(1-methyl-3-propan-2-ylpyrazol-5-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid
SMILESCC(C)c1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C(=O)O)nc23)n(C)n1
InChIInChI=1S/C23H23FN6O3/c1-12(2)17-8-19(29(3)28-17)15-10-26-23(30-11-18(22(31)32)27-21(15)30)25-9-14-13-6-7-33-20(13)5-4-16(14)24/h4-5,8,10-12H,6-7,9H2,1-3H3,(H,25,26)(H,31,32)
InChIKeyHZMKYGRDRJPESQ-UHFFFAOYSA-N
XLogP3.64
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(1-methyl-3-propan-2-ylpyrazol-5-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(1-methyl-3-propan-2-ylpyrazol-5-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid (CID 166671632) is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(1-methyl-3-propan-2-ylpyrazol-5-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(1-methyl-3-propan-2-ylpyrazol-5-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(1-methyl-3-propan-2-ylpyrazol-5-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid is CC(C)c1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C(=O)O)nc23)n(C)n1.
What is the InChIKey of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(1-methyl-3-propan-2-ylpyrazol-5-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid?
The InChIKey is HZMKYGRDRJPESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-12(2)17-8-19(29(3)28-17)15-10-26-23(30-11-18(22(31)32)27-21(15)30)25-9-14-13-6-7-33-20(13)5-4-16(14)24/h4-5,8,10-12H,6-7,9H2,1-3H3,(H,25,26)(H,31,32).
What are the key properties of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(1-methyl-3-propan-2-ylpyrazol-5-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid?
5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(1-methyl-3-propan-2-ylpyrazol-5-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid has a molecular weight of 450.47 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(1-methyl-3-propan-2-ylpyrazol-5-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 166671632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).