(3S)-3-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol

C17H28N6O2 — CID 70856096

IUPAC(3S)-3-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol
SMILESCCCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cc(C)nn1C
InChIInChI=1S/C17H28N6O2/c1-4-5-6-13(7-8-24)20-16-15(10-19-17(18)21-16)25-11-14-9-12(2)22-23(14)3/h9-10,13,24H,4-8,11H2,1-3H3,(H3,18,19,20,21)/t13-/m0/s1
InChIKeyNKXGTKAYZXJADV-ZDUSSCGKSA-N
MW348.45 g/mol
LogP2.03
Rot. Bonds10

About (3S)-3-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol

(3S)-3-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol (PubChem CID 70856096) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (3S)-3-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol.

Molecular Properties

Compound Name(3S)-3-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol
PubChem CID70856096
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name(3S)-3-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol
SMILESCCCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cc(C)nn1C
InChIInChI=1S/C17H28N6O2/c1-4-5-6-13(7-8-24)20-16-15(10-19-17(18)21-16)25-11-14-9-12(2)22-23(14)3/h9-10,13,24H,4-8,11H2,1-3H3,(H3,18,19,20,21)/t13-/m0/s1
InChIKeyNKXGTKAYZXJADV-ZDUSSCGKSA-N
XLogP2.03
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol with MolForge

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Related Compounds

2-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol
CID 135229115
3-[[2-amino-5-[(1-methylindazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol
CID 123278214
2-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol
CID 134569163
(3R)-3-[[2-amino-5-(2-propan-2-yloxyethoxy)pyrimidin-4-yl]amino]heptan-1-ol
CID 130353425
2-[[2-amino-4-(1-hydroxyheptan-3-ylamino)pyrimidin-5-yl]oxymethyl]-3,5-dimethyl-1H-pyridin-4-one
CID 123296948
(3S)-3-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane
CID 157247821
(3R)-3-[(2-methyl-5-phenylmethoxypyrimidin-4-yl)amino]heptan-1-ol
CID 135252916
3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol
CID 135229069
3-[(3-amino-6-chloro-1,2,4-triazin-5-yl)amino]heptan-1-ol
CID 123847940
(3S)-3-[[2-ethenyl-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol
CID 134569189
2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)pyrimidin-5-yl]oxymethyl]-3-methoxy-1H-pyridin-4-one
CID 123748391
(2S)-2-[(2-amino-5-phenylmethoxypyrimidin-4-yl)amino]pentan-1-ol
CID 70856450

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol?
The IUPAC name of (3S)-3-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol (CID 70856096) is (3S)-3-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol.
What is the SMILES notation for (3S)-3-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol?
The canonical SMILES for (3S)-3-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol is CCCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cc(C)nn1C.
What is the InChIKey of (3S)-3-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol?
The InChIKey is NKXGTKAYZXJADV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-4-5-6-13(7-8-24)20-16-15(10-19-17(18)21-16)25-11-14-9-12(2)22-23(14)3/h9-10,13,24H,4-8,11H2,1-3H3,(H3,18,19,20,21)/t13-/m0/s1.
What are the key properties of (3S)-3-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol?
(3S)-3-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol has a molecular weight of 348.45 g/mol, XLogP of 2.03, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol is sourced from PubChem (CID 70856096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).