1-[4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one

C25H25FN6O3 — CID 77454410

IUPAC1-[4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESCC(=O)c1c(C2CCN(C(=O)C(C)O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N
InChIInChI=1S/C25H25FN6O3/c1-13(33)21-22(15-5-7-31(8-6-15)25(35)14(2)34)30-24-19(12-29-32(24)23(21)27)17-9-16-10-18(26)3-4-20(16)28-11-17/h3-4,9-12,14-15,34H,5-8,27H2,1-2H3
InChIKeyVPJRCGJXFSDUKM-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.96
Rot. Bonds4

About 1-[4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one

1-[4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 77454410) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is 1-[4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
PubChem CID77454410
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC Name1-[4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESCC(=O)c1c(C2CCN(C(=O)C(C)O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N
InChIInChI=1S/C25H25FN6O3/c1-13(33)21-22(15-5-7-31(8-6-15)25(35)14(2)34)30-24-19(12-29-32(24)23(21)27)17-9-16-10-18(26)3-4-20(16)28-11-17/h3-4,9-12,14-15,34H,5-8,27H2,1-2H3
InChIKeyVPJRCGJXFSDUKM-UHFFFAOYSA-N
XLogP2.96
TPSA126.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one with MolForge

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Related Compounds

6-cyclopropyl-N-[1-(2-hydroxyethyl)-3-quinolin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53328817
N-(1-ethyl-8-methylpyrazolo[3,4-b]quinolin-3-yl)pyridine-3-carboxamide
CID 664677
N-(1-propylpyrazolo[3,4-b]quinolin-3-yl)pyridine-4-carboxamide
CID 665225
4-[(1-methylpyrazolo[5,4-b]pyridin-3-yl)amino]-2-phenyl-7,8-dihydro-6H-1,6-naphthyridin-5-one
CID 53494670
2-phenyl-4-[(1-phenylpyrazolo[5,4-b]pyridin-3-yl)amino]-7,8-dihydro-6H-1,6-naphthyridin-5-one
CID 53494800
N-(6-(4-(4-fluorophenyl)-1-(1-(2-hydroxyethyl) piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)quinoline-4-carboxamide
CID 118538831
US10774086, Example 21
CID 134551604
2-[(4-Amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2,6-dimethylphenyl)-5-fluoroquinazolin-4-one
CID 145982673
2-[(4-Amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-fluoro-3-(2-methylphenyl)quinazolin-4-one
CID 145983578
N-(1-ethylpyrazolo[3,4-b]quinolin-3-yl)pyridine-3-carboxamide
CID 662669
4-{3-Isopropyl-4-(quinolin-3-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}-2-(2-morpholinoethylamino)benzamide
CID 49872081
3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
CID 58008847

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of 1-[4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one (CID 77454410) is 1-[4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for 1-[4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for 1-[4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one is CC(=O)c1c(C2CCN(C(=O)C(C)O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N.
What is the InChIKey of 1-[4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is VPJRCGJXFSDUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3/c1-13(33)21-22(15-5-7-31(8-6-15)25(35)14(2)34)30-24-19(12-29-32(24)23(21)27)17-9-16-10-18(26)3-4-20(16)28-11-17/h3-4,9-12,14-15,34H,5-8,27H2,1-2H3.
What are the key properties of 1-[4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
1-[4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 476.51 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 77454410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).