3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzamide

C22H25FN6O2 — CID 122663505

IUPAC3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzamide
SMILESCNc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(C(N)=O)cc3F)nn12
InChIInChI=1S/C22H25FN6O2/c1-13-6-4-3-5-9-28(13)22(31)18-12-19(25-2)29-20(26-18)11-17(27-29)15-8-7-14(21(24)30)10-16(15)23/h7-8,10-13,25H,3-6,9H2,1-2H3,(H2,24,30)
InChIKeyZHPFXUOHYLODTI-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.08
Rot. Bonds4

About 3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzamide

3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzamide (PubChem CID 122663505) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzamide
PubChem CID122663505
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzamide
SMILESCNc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(C(N)=O)cc3F)nn12
InChIInChI=1S/C22H25FN6O2/c1-13-6-4-3-5-9-28(13)22(31)18-12-19(25-2)29-20(26-18)11-17(27-29)15-8-7-14(21(24)30)10-16(15)23/h7-8,10-13,25H,3-6,9H2,1-2H3,(H2,24,30)
InChIKeyZHPFXUOHYLODTI-UHFFFAOYSA-N
XLogP3.08
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 134431149
ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate
CID 134430778
N-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropanecarboxamide
CID 122663455
4-[7-ethyl-5-[(2R)-2-methylpiperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 134431057
2-hydroxyethyl N-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]carbamate
CID 122663501
6-[4-[7-cyclobutyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid
CID 134431093
ethyl 1-[4-[7-cyclopropyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate
CID 122663555
methyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate
CID 154599752
methyl 3-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate
CID 145178390
(1R)-2-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 134431260
[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone
CID 140862290
ethyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-N-methylanilino]pyridine-3-carboxylate
CID 134430950

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzamide?
The IUPAC name of 3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzamide (CID 122663505) is 3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzamide?
The canonical SMILES for 3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzamide is CNc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(C(N)=O)cc3F)nn12.
What is the InChIKey of 3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzamide?
The InChIKey is ZHPFXUOHYLODTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-13-6-4-3-5-9-28(13)22(31)18-12-19(25-2)29-20(26-18)11-17(27-29)15-8-7-14(21(24)30)10-16(15)23/h7-8,10-13,25H,3-6,9H2,1-2H3,(H2,24,30).
What are the key properties of 3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzamide?
3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzamide has a molecular weight of 424.48 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 122663505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).