[(1R,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2R)-2-amino-3-methylbutanoate

C26H38N7O3+ — CID 71148194

IUPAC[(1R,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2R)-2-amino-3-methylbutanoate
SMILESCO[n+]1cccc(CNc2cc(N[C@H]3CCCC[C@H]3COC(=O)[C@H](N)C(C)C)nc3c(C)cnn23)c1
InChIInChI=1S/C26H38N7O3/c1-17(2)24(27)26(34)36-16-20-9-5-6-10-21(20)30-22-12-23(33-25(31-22)18(3)13-29-33)28-14-19-8-7-11-32(15-19)35-4/h7-8,11-13,15,17,20-21,24,28H,5-6,9-10,14,16,27H2,1-4H3,(H,30,31)/q+1/t20-,21-,24+/m0/s1
InChIKeyOPJJYGPPOVENKP-AWRGLXIESA-N
MW496.64 g/mol
LogP2.49
Rot. Bonds10

About [(1R,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2R)-2-amino-3-methylbutanoate

[(1R,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2R)-2-amino-3-methylbutanoate (PubChem CID 71148194) has the molecular formula C26H38N7O3+ and a molecular weight of 496.64 g/mol. Its IUPAC name is [(1R,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2R)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(1R,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2R)-2-amino-3-methylbutanoate
PubChem CID71148194
Molecular FormulaC26H38N7O3+
Molecular Weight496.64 g/mol
Exact Mass496.30
IUPAC Name[(1R,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2R)-2-amino-3-methylbutanoate
SMILESCO[n+]1cccc(CNc2cc(N[C@H]3CCCC[C@H]3COC(=O)[C@H](N)C(C)C)nc3c(C)cnn23)c1
InChIInChI=1S/C26H38N7O3/c1-17(2)24(27)26(34)36-16-20-9-5-6-10-21(20)30-22-12-23(33-25(31-22)18(3)13-29-33)28-14-19-8-7-11-32(15-19)35-4/h7-8,11-13,15,17,20-21,24,28H,5-6,9-10,14,16,27H2,1-4H3,(H,30,31)/q+1/t20-,21-,24+/m0/s1
InChIKeyOPJJYGPPOVENKP-AWRGLXIESA-N
XLogP2.49
TPSA119.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 52.49
H-Bond Donors ≤ 53
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 [(1R,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2R)-2-amino-3-methylbutanoate?
The IUPAC name of [(1R,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2R)-2-amino-3-methylbutanoate (CID 71148194) is [(1R,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2R)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(1R,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2R)-2-amino-3-methylbutanoate?
The canonical SMILES for [(1R,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2R)-2-amino-3-methylbutanoate is CO[n+]1cccc(CNc2cc(N[C@H]3CCCC[C@H]3COC(=O)[C@H](N)C(C)C)nc3c(C)cnn23)c1.
What is the InChIKey of [(1R,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2R)-2-amino-3-methylbutanoate?
The InChIKey is OPJJYGPPOVENKP-AWRGLXIESA-N. The full InChI is InChI=1S/C26H38N7O3/c1-17(2)24(27)26(34)36-16-20-9-5-6-10-21(20)30-22-12-23(33-25(31-22)18(3)13-29-33)28-14-19-8-7-11-32(15-19)35-4/h7-8,11-13,15,17,20-21,24,28H,5-6,9-10,14,16,27H2,1-4H3,(H,30,31)/q+1/t20-,21-,24+/m0/s1.
What are the key properties of [(1R,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2R)-2-amino-3-methylbutanoate?
[(1R,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2R)-2-amino-3-methylbutanoate has a molecular weight of 496.64 g/mol, XLogP of 2.49, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 71148194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).