(3S)-3-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane

C21H29N5O2S — CID 157247821

IUPAC(3S)-3-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane
SMILESCCCC[C@@H](CCO)Nc1nc(N)ncc1OCc1ccc2ccccc2n1.S
InChIInChI=1S/C21H27N5O2.H2S/c1-2-3-7-16(11-12-27)25-20-19(13-23-21(22)26-20)28-14-17-10-9-15-6-4-5-8-18(15)24-17;/h4-6,8-10,13,16,27H,2-3,7,11-12,14H2,1H3,(H3,22,23,25,26);1H2/t16-;/m0./s1
InChIKeyAVZKBMFQLWZCEP-NTISSMGPSA-N
MW415.56 g/mol
LogP3.65
Rot. Bonds10

About (3S)-3-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane

(3S)-3-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane (PubChem CID 157247821) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is (3S)-3-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane.

Molecular Properties

Compound Name(3S)-3-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane
PubChem CID157247821
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name(3S)-3-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane
SMILESCCCC[C@@H](CCO)Nc1nc(N)ncc1OCc1ccc2ccccc2n1.S
InChIInChI=1S/C21H27N5O2.H2S/c1-2-3-7-16(11-12-27)25-20-19(13-23-21(22)26-20)28-14-17-10-9-15-6-4-5-8-18(15)24-17;/h4-6,8-10,13,16,27H,2-3,7,11-12,14H2,1H3,(H3,22,23,25,26);1H2/t16-;/m0./s1
InChIKeyAVZKBMFQLWZCEP-NTISSMGPSA-N
XLogP3.65
TPSA106.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[[2-amino-5-[(1-methylindazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol
CID 123278214
(3R)-3-[[2-amino-5-(2-propan-2-yloxyethoxy)pyrimidin-4-yl]amino]heptan-1-ol
CID 130353425
(3S)-3-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol
CID 70856096
(3R)-3-[(2-methyl-5-phenylmethoxypyrimidin-4-yl)amino]heptan-1-ol
CID 135252916
(3S)-3-[[2-ethenyl-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol
CID 134569189
2-[[2-amino-4-(1-hydroxyheptan-3-ylamino)pyrimidin-5-yl]oxymethyl]-3,5-dimethyl-1H-pyridin-4-one
CID 123296948
2-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol
CID 134569163
(2S)-2-[(2-amino-5-phenylmethoxypyrimidin-4-yl)amino]pentan-1-ol
CID 70856450
3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol
CID 135229069
(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;sulfane
CID 157246122
(2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;sulfane
CID 159892479
1-quinolin-2-ylhexan-2-ylhydrazine
CID 105245631

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane?
The IUPAC name of (3S)-3-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane (CID 157247821) is (3S)-3-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane.
What is the SMILES notation for (3S)-3-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane?
The canonical SMILES for (3S)-3-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane is CCCC[C@@H](CCO)Nc1nc(N)ncc1OCc1ccc2ccccc2n1.S.
What is the InChIKey of (3S)-3-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane?
The InChIKey is AVZKBMFQLWZCEP-NTISSMGPSA-N. The full InChI is InChI=1S/C21H27N5O2.H2S/c1-2-3-7-16(11-12-27)25-20-19(13-23-21(22)26-20)28-14-17-10-9-15-6-4-5-8-18(15)24-17;/h4-6,8-10,13,16,27H,2-3,7,11-12,14H2,1H3,(H3,22,23,25,26);1H2/t16-;/m0./s1.
What are the key properties of (3S)-3-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane?
(3S)-3-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane has a molecular weight of 415.56 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane is sourced from PubChem (CID 157247821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).