trans-(1S,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol

C19H25N6O2+ — CID 71200420

IUPACtrans-(1S,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILESCO[n+]1cccc(CNc2cc(N[C@H]3CCC[C@@H]3O)nc3c(C)cnn23)c1
InChIInChI=1S/C19H25N6O2/c1-13-10-21-25-18(20-11-14-5-4-8-24(12-14)27-2)9-17(23-19(13)25)22-15-6-3-7-16(15)26/h4-5,8-10,12,15-16,20,26H,3,6-7,11H2,1-2H3,(H,22,23)/q+1/t15-,16-/m0/s1
InChIKeyZADKVPKMNNBSGO-HOTGVXAUSA-N
MW369.45 g/mol
LogP1.32
Rot. Bonds6

About trans-(1S,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol

trans-(1S,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol (PubChem CID 71200420) has the molecular formula C19H25N6O2+ and a molecular weight of 369.45 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol
PubChem CID71200420
Molecular FormulaC19H25N6O2+
Molecular Weight369.45 g/mol
Exact Mass369.20
IUPAC Nametrans-(1S,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILESCO[n+]1cccc(CNc2cc(N[C@H]3CCC[C@@H]3O)nc3c(C)cnn23)c1
InChIInChI=1S/C19H25N6O2/c1-13-10-21-25-18(20-11-14-5-4-8-24(12-14)27-2)9-17(23-19(13)25)22-15-6-3-7-16(15)26/h4-5,8-10,12,15-16,20,26H,3,6-7,11H2,1-2H3,(H,22,23)/q+1/t15-,16-/m0/s1
InChIKeyZADKVPKMNNBSGO-HOTGVXAUSA-N
XLogP1.32
TPSA87.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 trans-(1S,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol (CID 71200420) is trans-(1S,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol is CO[n+]1cccc(CNc2cc(N[C@H]3CCC[C@@H]3O)nc3c(C)cnn23)c1.
What is the InChIKey of trans-(1S,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The InChIKey is ZADKVPKMNNBSGO-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H25N6O2/c1-13-10-21-25-18(20-11-14-5-4-8-24(12-14)27-2)9-17(23-19(13)25)22-15-6-3-7-16(15)26/h4-5,8-10,12,15-16,20,26H,3,6-7,11H2,1-2H3,(H,22,23)/q+1/t15-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol?
trans-(1S,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol has a molecular weight of 369.45 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[7-[(1-methoxypyridin-1-ium-3-yl)methylamino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 71200420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).