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

C25H28N6O3 — CID 90345784

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,4-benzodioxin-6-yl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc4c(c3)OC=CO4)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C25H28N6O3/c1-16-14-31-23(27-24(16)29-9-7-18(26)15-29)13-19(28-31)20-4-2-3-8-30(20)25(32)17-5-6-21-22(12-17)34-11-10-33-21/h5-6,10-14,18,20H,2-4,7-9,15,26H2,1H3/t18-,20-/m0/s1
InChIKeyULLORSKZBQJECP-ICSRJNTNSA-N
MW460.54 g/mol
LogP3.18
Rot. Bonds3

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

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,4-benzodioxin-6-yl)methanone (PubChem CID 90345784) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,4-benzodioxin-6-yl)methanone
PubChem CID90345784
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,4-benzodioxin-6-yl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc4c(c3)OC=CO4)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C25H28N6O3/c1-16-14-31-23(27-24(16)29-9-7-18(26)15-29)13-19(28-31)20-4-2-3-8-30(20)25(32)17-5-6-21-22(12-17)34-11-10-33-21/h5-6,10-14,18,20H,2-4,7-9,15,26H2,1H3/t18-,20-/m0/s1
InChIKeyULLORSKZBQJECP-ICSRJNTNSA-N
XLogP3.18
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,4-benzodioxin-6-yl)methanone with MolForge

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Related Compounds

[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-7-ylmethanone
CID 76668281
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydro-1,3-benzothiazol-6-yl)methanone
CID 123659443
[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-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]-(2,4,5-trimethylpyrazol-3-yl)methanone
CID 58030052
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5-dimethyl-2H-pyrrol-3-yl)methanone
CID 121297221
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 58029709
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-ethylpyrazol-4-yl)methanone
CID 76668220
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 76668009
[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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,4-benzodioxin-6-yl)methanone?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,4-benzodioxin-6-yl)methanone (CID 90345784) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,4-benzodioxin-6-yl)methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc4c(c3)OC=CO4)cc2nc1N1CC[C@H](N)C1.
What is the InChIKey of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,4-benzodioxin-6-yl)methanone?
The InChIKey is ULLORSKZBQJECP-ICSRJNTNSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-16-14-31-23(27-24(16)29-9-7-18(26)15-29)13-19(28-31)20-4-2-3-8-30(20)25(32)17-5-6-21-22(12-17)34-11-10-33-21/h5-6,10-14,18,20H,2-4,7-9,15,26H2,1H3/t18-,20-/m0/s1.
What are the key properties of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,4-benzodioxin-6-yl)methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,4-benzodioxin-6-yl)methanone has a molecular weight of 460.54 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 90345784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).