1-[2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

C28H28N8O — CID 174612515

IUPAC1-[2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2CCC1n1cc(-c2cnc3[nH]cc(-c4cc(CC)nc(N)n4)c3c2)cn1
InChIInChI=1S/C28H28N8O/c1-3-20-12-23(34-28(29)33-20)22-15-31-27-21(22)11-18(13-30-27)19-14-32-35(16-19)25-10-9-17-7-5-6-8-24(17)36(25)26(37)4-2/h5-8,11-16,25H,3-4,9-10H2,1-2H3,(H,30,31)(H2,29,33,34)
InChIKeyXDSYOBNZMHSHHJ-UHFFFAOYSA-N
MW492.59 g/mol
LogP4.92
Rot. Bonds5

About 1-[2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

1-[2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (PubChem CID 174612515) has the molecular formula C28H28N8O and a molecular weight of 492.59 g/mol. Its IUPAC name is 1-[2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
PubChem CID174612515
Molecular FormulaC28H28N8O
Molecular Weight492.59 g/mol
Exact Mass492.24
IUPAC Name1-[2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2CCC1n1cc(-c2cnc3[nH]cc(-c4cc(CC)nc(N)n4)c3c2)cn1
InChIInChI=1S/C28H28N8O/c1-3-20-12-23(34-28(29)33-20)22-15-31-27-21(22)11-18(13-30-27)19-14-32-35(16-19)25-10-9-17-7-5-6-8-24(17)36(25)26(37)4-2/h5-8,11-16,25H,3-4,9-10H2,1-2H3,(H,30,31)(H2,29,33,34)
InChIKeyXDSYOBNZMHSHHJ-UHFFFAOYSA-N
XLogP4.92
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The IUPAC name of 1-[2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (CID 174612515) is 1-[2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.
What is the SMILES notation for 1-[2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The canonical SMILES for 1-[2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is CCC(=O)N1c2ccccc2CCC1n1cc(-c2cnc3[nH]cc(-c4cc(CC)nc(N)n4)c3c2)cn1.
What is the InChIKey of 1-[2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The InChIKey is XDSYOBNZMHSHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O/c1-3-20-12-23(34-28(29)33-20)22-15-31-27-21(22)11-18(13-30-27)19-14-32-35(16-19)25-10-9-17-7-5-6-8-24(17)36(25)26(37)4-2/h5-8,11-16,25H,3-4,9-10H2,1-2H3,(H,30,31)(H2,29,33,34).
What are the key properties of 1-[2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
1-[2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one has a molecular weight of 492.59 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is sourced from PubChem (CID 174612515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).