(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C21H21ClN6O3S — CID 46176091

IUPAC(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(-c2nccs2)ccc1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H21ClN6O3S/c1-10-11(3-5-14(25-10)20-24-6-7-32-20)2-4-13-18(22)27-21(23)28-19(13)26-15-8-12(9-29)16(30)17(15)31/h3,5-7,12,15-17,29-31H,8-9H2,1H3,(H3,23,26,27,28)/t12-,15-,16-,17+/m1/s1
InChIKeySRUBSEDYZWJWKM-YYQUZTFQSA-N
MW472.96 g/mol
LogP1.45
Rot. Bonds4

About (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 46176091) has the molecular formula C21H21ClN6O3S and a molecular weight of 472.96 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID46176091
Molecular FormulaC21H21ClN6O3S
Molecular Weight472.96 g/mol
Exact Mass472.11
IUPAC Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(-c2nccs2)ccc1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H21ClN6O3S/c1-10-11(3-5-14(25-10)20-24-6-7-32-20)2-4-13-18(22)27-21(23)28-19(13)26-15-8-12(9-29)16(30)17(15)31/h3,5-7,12,15-17,29-31H,8-9H2,1H3,(H3,23,26,27,28)/t12-,15-,16-,17+/m1/s1
InChIKeySRUBSEDYZWJWKM-YYQUZTFQSA-N
XLogP1.45
TPSA150.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.96
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 46176091) is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(-c2nccs2)ccc1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is SRUBSEDYZWJWKM-YYQUZTFQSA-N. The full InChI is InChI=1S/C21H21ClN6O3S/c1-10-11(3-5-14(25-10)20-24-6-7-32-20)2-4-13-18(22)27-21(23)28-19(13)26-15-8-12(9-29)16(30)17(15)31/h3,5-7,12,15-17,29-31H,8-9H2,1H3,(H3,23,26,27,28)/t12-,15-,16-,17+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 472.96 g/mol, XLogP of 1.45, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 46176091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).