(3S)-3-[[2-ethenyl-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol

C23H28N4O2 — CID 134569189

IUPAC(3S)-3-[[2-ethenyl-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol
SMILESC=Cc1ncc(OCc2cc3ccccc3cn2)c(N[C@H](CCO)CCCC)n1
InChIInChI=1S/C23H28N4O2/c1-3-5-10-19(11-12-28)26-23-21(15-25-22(4-2)27-23)29-16-20-13-17-8-6-7-9-18(17)14-24-20/h4,6-9,13-15,19,28H,2-3,5,10-12,16H2,1H3,(H,25,26,27)/t19-/m0/s1
InChIKeyQVHWJMZYDOXCLT-IBGZPJMESA-N
MW392.50 g/mol
LogP4.60
Rot. Bonds11

About (3S)-3-[[2-ethenyl-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol

(3S)-3-[[2-ethenyl-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol (PubChem CID 134569189) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (3S)-3-[[2-ethenyl-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol.

Molecular Properties

Compound Name(3S)-3-[[2-ethenyl-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol
PubChem CID134569189
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name(3S)-3-[[2-ethenyl-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol
SMILESC=Cc1ncc(OCc2cc3ccccc3cn2)c(N[C@H](CCO)CCCC)n1
InChIInChI=1S/C23H28N4O2/c1-3-5-10-19(11-12-28)26-23-21(15-25-22(4-2)27-23)29-16-20-13-17-8-6-7-9-18(17)14-24-20/h4,6-9,13-15,19,28H,2-3,5,10-12,16H2,1H3,(H,25,26,27)/t19-/m0/s1
InChIKeyQVHWJMZYDOXCLT-IBGZPJMESA-N
XLogP4.60
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[2-ethenyl-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol with MolForge

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Related Compounds

(3R)-3-[(2-methyl-5-phenylmethoxypyrimidin-4-yl)amino]heptan-1-ol
CID 135252916
(3S)-3-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane
CID 157247821
3-[[2-amino-5-[(1-methylindazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol
CID 123278214
(3S)-3-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol
CID 70856096
(2S)-2-[[5-[(3,4-dimethoxy-2-pyridinyl)methoxy]-2-ethenylpyrimidin-4-yl]amino]pentan-1-ol
CID 134568988
N-[4-(1-hydroxyhexan-2-ylamino)-5-phenylmethoxypyrimidin-2-yl]acetamide
CID 123903397
(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
benzene;3-pentylisoquinoline
CID 175224692
2-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol
CID 134569163
3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol
CID 135229069
2-[[5-methoxy-2-(methylamino)pyrimidin-4-yl]amino]hexan-1-ol
CID 155429580

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-ethenyl-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol?
The IUPAC name of (3S)-3-[[2-ethenyl-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol (CID 134569189) is (3S)-3-[[2-ethenyl-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol.
What is the SMILES notation for (3S)-3-[[2-ethenyl-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol?
The canonical SMILES for (3S)-3-[[2-ethenyl-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol is C=Cc1ncc(OCc2cc3ccccc3cn2)c(N[C@H](CCO)CCCC)n1.
What is the InChIKey of (3S)-3-[[2-ethenyl-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol?
The InChIKey is QVHWJMZYDOXCLT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N4O2/c1-3-5-10-19(11-12-28)26-23-21(15-25-22(4-2)27-23)29-16-20-13-17-8-6-7-9-18(17)14-24-20/h4,6-9,13-15,19,28H,2-3,5,10-12,16H2,1H3,(H,25,26,27)/t19-/m0/s1.
What are the key properties of (3S)-3-[[2-ethenyl-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol?
(3S)-3-[[2-ethenyl-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol has a molecular weight of 392.50 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-ethenyl-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol is sourced from PubChem (CID 134569189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).