7-acetyl-3-fluoro-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;1-adamantylmethanamine

C30H34FN5O4 — CID 158810581

IUPAC7-acetyl-3-fluoro-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;1-adamantylmethanamine
SMILESCC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)CO3)nc2c(F)cnn12.NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H15FN4O4.C11H19N/c1-10(25)16-6-15(23-18-14(20)8-22-24(16)18)19(27)21-7-11-2-3-17-12(4-11)5-13(26)9-28-17;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h2-4,6,8H,5,7,9H2,1H3,(H,21,27);8-10H,1-7,12H2
InChIKeyIUQCEJZRZYDRSH-UHFFFAOYSA-N
MW547.63 g/mol
LogP3.67
Rot. Bonds5

About 7-acetyl-3-fluoro-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;1-adamantylmethanamine

7-acetyl-3-fluoro-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;1-adamantylmethanamine (PubChem CID 158810581) has the molecular formula C30H34FN5O4 and a molecular weight of 547.63 g/mol. Its IUPAC name is 7-acetyl-3-fluoro-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;1-adamantylmethanamine.

Molecular Properties

Compound Name7-acetyl-3-fluoro-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;1-adamantylmethanamine
PubChem CID158810581
Molecular FormulaC30H34FN5O4
Molecular Weight547.63 g/mol
Exact Mass547.26
IUPAC Name7-acetyl-3-fluoro-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;1-adamantylmethanamine
SMILESCC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)CO3)nc2c(F)cnn12.NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H15FN4O4.C11H19N/c1-10(25)16-6-15(23-18-14(20)8-22-24(16)18)19(27)21-7-11-2-3-17-12(4-11)5-13(26)9-28-17;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h2-4,6,8H,5,7,9H2,1H3,(H,21,27);8-10H,1-7,12H2
InChIKeyIUQCEJZRZYDRSH-UHFFFAOYSA-N
XLogP3.67
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-N-[(4-acetyl-3-fluorophenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 161242004
3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 162189515
3-fluoro-7-N-(1-methylazetidin-3-yl)-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 161060970
3-fluoro-7-N-(2-oxobutyl)-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 157429466
3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 162189516
7-N-[(3S)-1-tert-butyl-2-oxoazetidin-3-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 159131825
5-[[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 146788188
tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate
CID 158528928
7-N-[(4-acetyl-3-fluorophenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462964
3-fluoro-7-N-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461807
3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-(pyrazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 162131494
7-N,7-N-dimethyl-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 160874817

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-fluoro-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;1-adamantylmethanamine?
The IUPAC name of 7-acetyl-3-fluoro-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;1-adamantylmethanamine (CID 158810581) is 7-acetyl-3-fluoro-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;1-adamantylmethanamine.
What is the SMILES notation for 7-acetyl-3-fluoro-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;1-adamantylmethanamine?
The canonical SMILES for 7-acetyl-3-fluoro-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;1-adamantylmethanamine is CC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)CO3)nc2c(F)cnn12.NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 7-acetyl-3-fluoro-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;1-adamantylmethanamine?
The InChIKey is IUQCEJZRZYDRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O4.C11H19N/c1-10(25)16-6-15(23-18-14(20)8-22-24(16)18)19(27)21-7-11-2-3-17-12(4-11)5-13(26)9-28-17;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h2-4,6,8H,5,7,9H2,1H3,(H,21,27);8-10H,1-7,12H2.
What are the key properties of 7-acetyl-3-fluoro-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;1-adamantylmethanamine?
7-acetyl-3-fluoro-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;1-adamantylmethanamine has a molecular weight of 547.63 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3-fluoro-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;1-adamantylmethanamine is sourced from PubChem (CID 158810581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).