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

C26H32F2N6O — CID 123289717

IUPAC[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2,5-difluoro-3-methylphenyl)methanone
SMILESCCc1c(F)cc(C(=O)N2CCCCC2c2cc3nc(N4CCC(N)C4)c(C)cn3n2)c(F)c1C
InChIInChI=1S/C26H32F2N6O/c1-4-18-16(3)24(28)19(11-20(18)27)26(35)33-9-6-5-7-22(33)21-12-23-30-25(15(2)13-34(23)31-21)32-10-8-17(29)14-32/h11-13,17,22H,4-10,14,29H2,1-3H3
InChIKeyGZDWAECKFJZMSM-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.09
Rot. Bonds4

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

[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2,5-difluoro-3-methylphenyl)methanone (PubChem CID 123289717) has the molecular formula C26H32F2N6O and a molecular weight of 482.58 g/mol. Its IUPAC name is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2,5-difluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2,5-difluoro-3-methylphenyl)methanone
PubChem CID123289717
Molecular FormulaC26H32F2N6O
Molecular Weight482.58 g/mol
Exact Mass482.26
IUPAC Name[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2,5-difluoro-3-methylphenyl)methanone
SMILESCCc1c(F)cc(C(=O)N2CCCCC2c2cc3nc(N4CCC(N)C4)c(C)cn3n2)c(F)c1C
InChIInChI=1S/C26H32F2N6O/c1-4-18-16(3)24(28)19(11-20(18)27)26(35)33-9-6-5-7-22(33)21-12-23-30-25(15(2)13-34(23)31-21)32-10-8-17(29)14-32/h11-13,17,22H,4-10,14,29H2,1-3H3
InChIKeyGZDWAECKFJZMSM-UHFFFAOYSA-N
XLogP4.09
TPSA79.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5-difluoro-2-methylphenyl)methanone
CID 123513408
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3,5-trifluorophenyl)methanone
CID 70652702
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfanyl-2-fluorophenyl)methanone
CID 131996314
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 58030137
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 58029869
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 58029877
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone
CID 58029701
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 76668009
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methanone
CID 58029891
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 76668315
[2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methoxy-2,5-dimethylphenyl)methanone
CID 122494587
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4,5-trimethylpyrazol-3-yl)methanone
CID 58030052

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]-(4-ethyl-2,5-difluoro-3-methylphenyl)methanone?
The IUPAC name of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2,5-difluoro-3-methylphenyl)methanone (CID 123289717) is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2,5-difluoro-3-methylphenyl)methanone.
What is the SMILES notation for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2,5-difluoro-3-methylphenyl)methanone?
The canonical SMILES for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2,5-difluoro-3-methylphenyl)methanone is CCc1c(F)cc(C(=O)N2CCCCC2c2cc3nc(N4CCC(N)C4)c(C)cn3n2)c(F)c1C.
What is the InChIKey of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2,5-difluoro-3-methylphenyl)methanone?
The InChIKey is GZDWAECKFJZMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N6O/c1-4-18-16(3)24(28)19(11-20(18)27)26(35)33-9-6-5-7-22(33)21-12-23-30-25(15(2)13-34(23)31-21)32-10-8-17(29)14-32/h11-13,17,22H,4-10,14,29H2,1-3H3.
What are the key properties of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2,5-difluoro-3-methylphenyl)methanone?
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2,5-difluoro-3-methylphenyl)methanone has a molecular weight of 482.58 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]-(4-ethyl-2,5-difluoro-3-methylphenyl)methanone is sourced from PubChem (CID 123289717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).