[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone

C23H26F2N6O2 — CID 76668503

IUPAC[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone
SMILESCc1cn2nc(C3CCCCN3C(=O)c3ccc(F)c(F)c3O)cc2nc1N1CCC(N)C1
InChIInChI=1S/C23H26F2N6O2/c1-13-11-31-19(27-22(13)29-9-7-14(26)12-29)10-17(28-31)18-4-2-3-8-30(18)23(33)15-5-6-16(24)20(25)21(15)32/h5-6,10-11,14,18,32H,2-4,7-9,12,26H2,1H3
InChIKeyWLRIQROCUXDKJT-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.93
Rot. Bonds3

About [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone

[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone (PubChem CID 76668503) has the molecular formula C23H26F2N6O2 and a molecular weight of 456.50 g/mol. Its IUPAC name is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone
PubChem CID76668503
Molecular FormulaC23H26F2N6O2
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone
SMILESCc1cn2nc(C3CCCCN3C(=O)c3ccc(F)c(F)c3O)cc2nc1N1CCC(N)C1
InChIInChI=1S/C23H26F2N6O2/c1-13-11-31-19(27-22(13)29-9-7-14(26)12-29)10-17(28-31)18-4-2-3-8-30(18)23(33)15-5-6-16(24)20(25)21(15)32/h5-6,10-11,14,18,32H,2-4,7-9,12,26H2,1H3
InChIKeyWLRIQROCUXDKJT-UHFFFAOYSA-N
XLogP2.93
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-4-{6-[1-(5-fluoro-2-hydroxyphenyl)cyclopropyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1,2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71735602
N-[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 15958192
N-cyclopropyl-4-{6-[1-(5-fluoro-2-hydroxyphenyl)ethenyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71735601
(5-Fluoro-2-hydroxyphenyl)-(3-methyl-1-pyridin-2-ylpyrazolo[5,4-b]pyridin-5-yl)methanone
CID 4798154
(2-Hydroxyphenyl)-[3-methyl-1-(4-methyl-2-pyridinyl)pyrazolo[5,4-b]pyridin-5-yl]methanone
CID 125422259
4-[4-[3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-2-hydroxybenzamide
CID 137645220
4-[4-[3-Ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-2-hydroxybenzamide
CID 137662272
N-[(1S)-1-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]propyl]-2-methoxy-N,5-dimethylbenzamide
CID 156013435
US9999619, Example 7
CID 53379678
US9999619, Example 39
CID 53380152
US9999619, Example 41
CID 53380246
3-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one
CID 58008566

Frequently Asked Questions

What is the IUPAC name of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone?
The IUPAC name of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone (CID 76668503) is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone.
What is the SMILES notation for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone?
The canonical SMILES for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone is Cc1cn2nc(C3CCCCN3C(=O)c3ccc(F)c(F)c3O)cc2nc1N1CCC(N)C1.
What is the InChIKey of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone?
The InChIKey is WLRIQROCUXDKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O2/c1-13-11-31-19(27-22(13)29-9-7-14(26)12-29)10-17(28-31)18-4-2-3-8-30(18)23(33)15-5-6-16(24)20(25)21(15)32/h5-6,10-11,14,18,32H,2-4,7-9,12,26H2,1H3.
What are the key properties of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone?
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone has a molecular weight of 456.50 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone is sourced from PubChem (CID 76668503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).