(1S,2R,3S)-3-ethyl-5-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C17H21N5O2S2 — CID 156905915

IUPAC(1S,2R,3S)-3-ethyl-5-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCC[C@H]1CC(Nc2nc(Nc3cc(C)ns3)nc3ccsc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H21N5O2S2/c1-3-9-7-11(14(24)13(9)23)18-16-15-10(4-5-25-15)19-17(21-16)20-12-6-8(2)22-26-12/h4-6,9,11,13-14,23-24H,3,7H2,1-2H3,(H2,18,19,20,21)/t9-,11?,13+,14-/m0/s1
InChIKeyWPNMDTVOJOSBND-FEDSUXBHSA-N
MW391.52 g/mol
LogP3.13
Rot. Bonds5

About (1S,2R,3S)-3-ethyl-5-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclopentane-1,2-diol

(1S,2R,3S)-3-ethyl-5-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 156905915) has the molecular formula C17H21N5O2S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (1S,2R,3S)-3-ethyl-5-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S)-3-ethyl-5-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID156905915
Molecular FormulaC17H21N5O2S2
Molecular Weight391.52 g/mol
Exact Mass391.11
IUPAC Name(1S,2R,3S)-3-ethyl-5-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCC[C@H]1CC(Nc2nc(Nc3cc(C)ns3)nc3ccsc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H21N5O2S2/c1-3-9-7-11(14(24)13(9)23)18-16-15-10(4-5-25-15)19-17(21-16)20-12-6-8(2)22-26-12/h4-6,9,11,13-14,23-24H,3,7H2,1-2H3,(H2,18,19,20,21)/t9-,11?,13+,14-/m0/s1
InChIKeyWPNMDTVOJOSBND-FEDSUXBHSA-N
XLogP3.13
TPSA103.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S,2R,3S)-3-ethyl-5-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-3-ethyl-5-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S)-3-ethyl-5-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 156905915) is (1S,2R,3S)-3-ethyl-5-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S)-3-ethyl-5-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S)-3-ethyl-5-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclopentane-1,2-diol is CC[C@H]1CC(Nc2nc(Nc3cc(C)ns3)nc3ccsc23)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3S)-3-ethyl-5-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is WPNMDTVOJOSBND-FEDSUXBHSA-N. The full InChI is InChI=1S/C17H21N5O2S2/c1-3-9-7-11(14(24)13(9)23)18-16-15-10(4-5-25-15)19-17(21-16)20-12-6-8(2)22-26-12/h4-6,9,11,13-14,23-24H,3,7H2,1-2H3,(H2,18,19,20,21)/t9-,11?,13+,14-/m0/s1.
What are the key properties of (1S,2R,3S)-3-ethyl-5-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3S)-3-ethyl-5-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 391.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-3-ethyl-5-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 156905915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).