[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1,2-dimethyl-4-(1,2-oxazolidin-5-yl)-3,4-dihydropyrazol-1-ium-3-yl]methanone

C25H38N9O2+ — CID 123547457

IUPAC[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1,2-dimethyl-4-(1,2-oxazolidin-5-yl)-3,4-dihydropyrazol-1-ium-3-yl]methanone
SMILESCc1cn2nc(C3CCCCN3C(=O)C3C(C4CCNO4)C=[N+](C)N3C)cc2nc1N1CCC(N)C1
InChIInChI=1S/C25H38N9O2/c1-16-13-34-22(28-24(16)32-11-8-17(26)14-32)12-19(29-34)20-6-4-5-10-33(20)25(35)23-18(15-30(2)31(23)3)21-7-9-27-36-21/h12-13,15,17-18,20-21,23,27H,4-11,14,26H2,1-3H3/q+1
InChIKeyFKVGVRUQABAVTF-UHFFFAOYSA-N
MW496.64 g/mol
LogP0.48
Rot. Bonds4

About [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1,2-dimethyl-4-(1,2-oxazolidin-5-yl)-3,4-dihydropyrazol-1-ium-3-yl]methanone

[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1,2-dimethyl-4-(1,2-oxazolidin-5-yl)-3,4-dihydropyrazol-1-ium-3-yl]methanone (PubChem CID 123547457) has the molecular formula C25H38N9O2+ and a molecular weight of 496.64 g/mol. Its IUPAC name is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1,2-dimethyl-4-(1,2-oxazolidin-5-yl)-3,4-dihydropyrazol-1-ium-3-yl]methanone.

Molecular Properties

Compound Name[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1,2-dimethyl-4-(1,2-oxazolidin-5-yl)-3,4-dihydropyrazol-1-ium-3-yl]methanone
PubChem CID123547457
Molecular FormulaC25H38N9O2+
Molecular Weight496.64 g/mol
Exact Mass496.31
IUPAC Name[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1,2-dimethyl-4-(1,2-oxazolidin-5-yl)-3,4-dihydropyrazol-1-ium-3-yl]methanone
SMILESCc1cn2nc(C3CCCCN3C(=O)C3C(C4CCNO4)C=[N+](C)N3C)cc2nc1N1CCC(N)C1
InChIInChI=1S/C25H38N9O2/c1-16-13-34-22(28-24(16)32-11-8-17(26)14-32)12-19(29-34)20-6-4-5-10-33(20)25(35)23-18(15-30(2)31(23)3)21-7-9-27-36-21/h12-13,15,17-18,20-21,23,27H,4-11,14,26H2,1-3H3/q+1
InChIKeyFKVGVRUQABAVTF-UHFFFAOYSA-N
XLogP0.48
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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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]-[1,2-dimethyl-4-(1,2-oxazolidin-5-yl)-3,4-dihydropyrazol-1-ium-3-yl]methanone?
The IUPAC name of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1,2-dimethyl-4-(1,2-oxazolidin-5-yl)-3,4-dihydropyrazol-1-ium-3-yl]methanone (CID 123547457) is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1,2-dimethyl-4-(1,2-oxazolidin-5-yl)-3,4-dihydropyrazol-1-ium-3-yl]methanone.
What is the SMILES notation for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1,2-dimethyl-4-(1,2-oxazolidin-5-yl)-3,4-dihydropyrazol-1-ium-3-yl]methanone?
The canonical SMILES for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1,2-dimethyl-4-(1,2-oxazolidin-5-yl)-3,4-dihydropyrazol-1-ium-3-yl]methanone is Cc1cn2nc(C3CCCCN3C(=O)C3C(C4CCNO4)C=[N+](C)N3C)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]-[1,2-dimethyl-4-(1,2-oxazolidin-5-yl)-3,4-dihydropyrazol-1-ium-3-yl]methanone?
The InChIKey is FKVGVRUQABAVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N9O2/c1-16-13-34-22(28-24(16)32-11-8-17(26)14-32)12-19(29-34)20-6-4-5-10-33(20)25(35)23-18(15-30(2)31(23)3)21-7-9-27-36-21/h12-13,15,17-18,20-21,23,27H,4-11,14,26H2,1-3H3/q+1.
What are the key properties of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1,2-dimethyl-4-(1,2-oxazolidin-5-yl)-3,4-dihydropyrazol-1-ium-3-yl]methanone?
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1,2-dimethyl-4-(1,2-oxazolidin-5-yl)-3,4-dihydropyrazol-1-ium-3-yl]methanone has a molecular weight of 496.64 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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]-[1,2-dimethyl-4-(1,2-oxazolidin-5-yl)-3,4-dihydropyrazol-1-ium-3-yl]methanone is sourced from PubChem (CID 123547457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).