[2-[4-(dimethylamino)phenyl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone

C26H34N6O — CID 134431048

IUPAC[2-[4-(dimethylamino)phenyl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone
SMILESCC1CCCCCN1C(=O)c1cc(N2CCCC2)n2nc(-c3ccc(N(C)C)cc3)cc2n1
InChIInChI=1S/C26H34N6O/c1-19-9-5-4-6-16-31(19)26(33)23-18-25(30-14-7-8-15-30)32-24(27-23)17-22(28-32)20-10-12-21(13-11-20)29(2)3/h10-13,17-19H,4-9,14-16H2,1-3H3
InChIKeyZNVKKIRDEAXQRA-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.47
Rot. Bonds4

About [2-[4-(dimethylamino)phenyl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone

[2-[4-(dimethylamino)phenyl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone (PubChem CID 134431048) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is [2-[4-(dimethylamino)phenyl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-[4-(dimethylamino)phenyl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone
PubChem CID134431048
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Name[2-[4-(dimethylamino)phenyl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone
SMILESCC1CCCCCN1C(=O)c1cc(N2CCCC2)n2nc(-c3ccc(N(C)C)cc3)cc2n1
InChIInChI=1S/C26H34N6O/c1-19-9-5-4-6-16-31(19)26(33)23-18-25(30-14-7-8-15-30)32-24(27-23)17-22(28-32)20-10-12-21(13-11-20)29(2)3/h10-13,17-19H,4-9,14-16H2,1-3H3
InChIKeyZNVKKIRDEAXQRA-UHFFFAOYSA-N
XLogP4.47
TPSA56.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.47
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
(2-methylazepan-1-yl)-[7-methyl-2-(4-pyridin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]methanone
CID 139400783
[7-ethyl-2-(4-pyrimidin-5-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone
CID 122663456
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
[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
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
3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 122663505
3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 134431149
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
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
(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

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)phenyl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone?
The IUPAC name of [2-[4-(dimethylamino)phenyl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone (CID 134431048) is [2-[4-(dimethylamino)phenyl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone.
What is the SMILES notation for [2-[4-(dimethylamino)phenyl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone?
The canonical SMILES for [2-[4-(dimethylamino)phenyl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone is CC1CCCCCN1C(=O)c1cc(N2CCCC2)n2nc(-c3ccc(N(C)C)cc3)cc2n1.
What is the InChIKey of [2-[4-(dimethylamino)phenyl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone?
The InChIKey is ZNVKKIRDEAXQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O/c1-19-9-5-4-6-16-31(19)26(33)23-18-25(30-14-7-8-15-30)32-24(27-23)17-22(28-32)20-10-12-21(13-11-20)29(2)3/h10-13,17-19H,4-9,14-16H2,1-3H3.
What are the key properties of [2-[4-(dimethylamino)phenyl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone?
[2-[4-(dimethylamino)phenyl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone has a molecular weight of 446.60 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)phenyl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone is sourced from PubChem (CID 134431048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).