[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfanyl-2-fluorophenyl)methanone

C25H31FN6OS — CID 131996314

IUPAC[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfanyl-2-fluorophenyl)methanone
SMILESCCSc1ccc(F)c(C(=O)N2CCCCC2c2cc3nc(N4CCC(N)C4)c(C)cn3n2)c1
InChIInChI=1S/C25H31FN6OS/c1-3-34-18-7-8-20(26)19(12-18)25(33)31-10-5-4-6-22(31)21-13-23-28-24(16(2)14-32(23)29-21)30-11-9-17(27)15-30/h7-8,12-14,17,22H,3-6,9-11,15,27H2,1-2H3
InChIKeyPGHMZNLJFLUVLC-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.19
Rot. Bonds5

About [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfanyl-2-fluorophenyl)methanone

[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfanyl-2-fluorophenyl)methanone (PubChem CID 131996314) has the molecular formula C25H31FN6OS and a molecular weight of 482.63 g/mol. Its IUPAC name is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfanyl-2-fluorophenyl)methanone.

Molecular Properties

Compound Name[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfanyl-2-fluorophenyl)methanone
PubChem CID131996314
Molecular FormulaC25H31FN6OS
Molecular Weight482.63 g/mol
Exact Mass482.23
IUPAC Name[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfanyl-2-fluorophenyl)methanone
SMILESCCSc1ccc(F)c(C(=O)N2CCCCC2c2cc3nc(N4CCC(N)C4)c(C)cn3n2)c1
InChIInChI=1S/C25H31FN6OS/c1-3-34-18-7-8-20(26)19(12-18)25(33)31-10-5-4-6-22(31)21-13-23-28-24(16(2)14-32(23)29-21)30-11-9-17(27)15-30/h7-8,12-14,17,22H,3-6,9-11,15,27H2,1-2H3
InChIKeyPGHMZNLJFLUVLC-UHFFFAOYSA-N
XLogP4.19
TPSA79.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-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]-(2,4-dichlorophenyl)methanone
CID 58029701
[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
[(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
[(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
[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-amino-5-chlorophenyl)-[(2S)-2-[5-[(3R)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 118913313
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 76668315
N-[3-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]thiophen-2-yl]acetamide
CID 76668405

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]-(5-ethylsulfanyl-2-fluorophenyl)methanone?
The IUPAC name of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfanyl-2-fluorophenyl)methanone (CID 131996314) is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfanyl-2-fluorophenyl)methanone.
What is the SMILES notation for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfanyl-2-fluorophenyl)methanone?
The canonical SMILES for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfanyl-2-fluorophenyl)methanone is CCSc1ccc(F)c(C(=O)N2CCCCC2c2cc3nc(N4CCC(N)C4)c(C)cn3n2)c1.
What is the InChIKey of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfanyl-2-fluorophenyl)methanone?
The InChIKey is PGHMZNLJFLUVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6OS/c1-3-34-18-7-8-20(26)19(12-18)25(33)31-10-5-4-6-22(31)21-13-23-28-24(16(2)14-32(23)29-21)30-11-9-17(27)15-30/h7-8,12-14,17,22H,3-6,9-11,15,27H2,1-2H3.
What are the key properties of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfanyl-2-fluorophenyl)methanone?
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfanyl-2-fluorophenyl)methanone has a molecular weight of 482.63 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 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]-(5-ethylsulfanyl-2-fluorophenyl)methanone is sourced from PubChem (CID 131996314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).