(3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol

C17H23N5OS — CID 126585750

IUPAC(3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
SMILESCCC[C@@H](CCO)Nc1nc(C)nc2ccn(Cc3cscn3)c12
InChIInChI=1S/C17H23N5OS/c1-3-4-13(6-8-23)21-17-16-15(19-12(2)20-17)5-7-22(16)9-14-10-24-11-18-14/h5,7,10-11,13,23H,3-4,6,8-9H2,1-2H3,(H,19,20,21)/t13-/m0/s1
InChIKeyZEUZEEJMAFNYEO-ZDUSSCGKSA-N
MW345.47 g/mol
LogP3.21
Rot. Bonds8

About (3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol

(3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol (PubChem CID 126585750) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is (3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol.

Molecular Properties

Compound Name(3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
PubChem CID126585750
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name(3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
SMILESCCC[C@@H](CCO)Nc1nc(C)nc2ccn(Cc3cscn3)c12
InChIInChI=1S/C17H23N5OS/c1-3-4-13(6-8-23)21-17-16-15(19-12(2)20-17)5-7-22(16)9-14-10-24-11-18-14/h5,7,10-11,13,23H,3-4,6,8-9H2,1-2H3,(H,19,20,21)/t13-/m0/s1
InChIKeyZEUZEEJMAFNYEO-ZDUSSCGKSA-N
XLogP3.21
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-amino-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol
CID 123857210
3-[[2-amino-5-(cyclohexylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
CID 123805041
5-benzyl-2-methyl-N-pentan-2-ylpyrrolo[3,2-d]pyrimidin-4-amine;3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;N-butyl-2-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-[[2-methyl-5-(2-methylpropyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol;2-[[2-methyl-5-(pyridazin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;2-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol
CID 158534510
N-[[1-(1,3-thiazol-4-ylmethyl)pyrrol-2-yl]methyl]ethanamine
CID 66401757
2-[1,3-bis(4-methoxyphenyl)propan-2-yl]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrido[4,3-d]pyrimidin-5-one
CID 176639633
2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-(1-hydroxyhexan-3-ylamino)pyrido[4,3-d]pyrimidin-5-one
CID 176639682
(3R)-3-[(2-methyl-5-phenylmethoxypyrimidin-4-yl)amino]heptan-1-ol
CID 135252916
3-(1,3-thiazol-4-ylmethylamino)butan-1-ol
CID 78997840
(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;5-benzyl-7-fluoro-4-N-hexan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2,6-dimethoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 163443524
(3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol
CID 177265624
1-propyl-3-(1,3-thiazol-4-ylmethyl)pyrimidine-2,4-dione
CID 63812232
N-butyl-2-methyl-5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-amine
CID 126585683

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?
The IUPAC name of (3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol (CID 126585750) is (3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol.
What is the SMILES notation for (3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?
The canonical SMILES for (3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol is CCC[C@@H](CCO)Nc1nc(C)nc2ccn(Cc3cscn3)c12.
What is the InChIKey of (3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?
The InChIKey is ZEUZEEJMAFNYEO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-3-4-13(6-8-23)21-17-16-15(19-12(2)20-17)5-7-22(16)9-14-10-24-11-18-14/h5,7,10-11,13,23H,3-4,6,8-9H2,1-2H3,(H,19,20,21)/t13-/m0/s1.
What are the key properties of (3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?
(3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol has a molecular weight of 345.47 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol is sourced from PubChem (CID 126585750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).