[7-ethyl-2-(4-pyrimidin-5-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone

C26H28N6O — CID 122663456

IUPAC[7-ethyl-2-(4-pyrimidin-5-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone
SMILESCCc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(-c4cncnc4)cc3)nn12
InChIInChI=1S/C26H28N6O/c1-3-22-13-24(26(33)31-12-6-4-5-7-18(31)2)29-25-14-23(30-32(22)25)20-10-8-19(9-11-20)21-15-27-17-28-16-21/h8-11,13-18H,3-7,12H2,1-2H3
InChIKeyRUBAMXNVAHIUFZ-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.82
Rot. Bonds4

About [7-ethyl-2-(4-pyrimidin-5-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone

[7-ethyl-2-(4-pyrimidin-5-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone (PubChem CID 122663456) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is [7-ethyl-2-(4-pyrimidin-5-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name[7-ethyl-2-(4-pyrimidin-5-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone
PubChem CID122663456
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name[7-ethyl-2-(4-pyrimidin-5-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone
SMILESCCc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(-c4cncnc4)cc3)nn12
InChIInChI=1S/C26H28N6O/c1-3-22-13-24(26(33)31-12-6-4-5-7-18(31)2)29-25-14-23(30-32(22)25)20-10-8-19(9-11-20)21-15-27-17-28-16-21/h8-11,13-18H,3-7,12H2,1-2H3
InChIKeyRUBAMXNVAHIUFZ-UHFFFAOYSA-N
XLogP4.82
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[7-ethyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone
CID 145178705
4-[7-ethyl-5-[(2R)-2-methylpiperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 134431057
[7-ethyl-2-(1-methylbenzimidazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone
CID 134431047
(2-methylazepan-1-yl)-[7-methyl-2-(4-pyridin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]methanone
CID 139400783
5-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-2-carboxylic acid
CID 139400782
6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-4-fluoropyridine-3-carboxylic acid
CID 134431094
[7-ethyl-2-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone
CID 122663357
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
N-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropanecarboxamide
CID 122663455
2-hydroxyethyl N-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]carbamate
CID 122663501
ethyl 2-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-1,3-thiazole-5-carboxylate
CID 134430931
[2-[4-(dimethylamino)phenyl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone
CID 134431048

Frequently Asked Questions

What is the IUPAC name of [7-ethyl-2-(4-pyrimidin-5-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone?
The IUPAC name of [7-ethyl-2-(4-pyrimidin-5-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone (CID 122663456) is [7-ethyl-2-(4-pyrimidin-5-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone.
What is the SMILES notation for [7-ethyl-2-(4-pyrimidin-5-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone?
The canonical SMILES for [7-ethyl-2-(4-pyrimidin-5-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone is CCc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(-c4cncnc4)cc3)nn12.
What is the InChIKey of [7-ethyl-2-(4-pyrimidin-5-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone?
The InChIKey is RUBAMXNVAHIUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-3-22-13-24(26(33)31-12-6-4-5-7-18(31)2)29-25-14-23(30-32(22)25)20-10-8-19(9-11-20)21-15-27-17-28-16-21/h8-11,13-18H,3-7,12H2,1-2H3.
What are the key properties of [7-ethyl-2-(4-pyrimidin-5-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone?
[7-ethyl-2-(4-pyrimidin-5-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone has a molecular weight of 440.55 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-ethyl-2-(4-pyrimidin-5-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone is sourced from PubChem (CID 122663456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).