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

C22H22ClN5O3S — CID 88566236

IUPAC(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(-c2ccccc2)c(C#Cc2c(Cl)nc(N)nc2N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)s1
InChIInChI=1S/C22H22ClN5O3S/c1-11-25-17(12-5-3-2-4-6-12)16(32-11)8-7-14-20(23)27-22(24)28-21(14)26-15-9-13(10-29)18(30)19(15)31/h2-6,13,15,18-19,29-31H,9-10H2,1H3,(H3,24,26,27,28)/t13-,15-,18-,19+/m1/s1
InChIKeySVGZZCJLMSUAHA-LRHNDGHRSA-N
MW471.97 g/mol
LogP2.06
Rot. Bonds4

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

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 88566236) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)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-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID88566236
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(-c2ccccc2)c(C#Cc2c(Cl)nc(N)nc2N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)s1
InChIInChI=1S/C22H22ClN5O3S/c1-11-25-17(12-5-3-2-4-6-12)16(32-11)8-7-14-20(23)27-22(24)28-21(14)26-15-9-13(10-29)18(30)19(15)31/h2-6,13,15,18-19,29-31H,9-10H2,1H3,(H3,24,26,27,28)/t13-,15-,18-,19+/m1/s1
InChIKeySVGZZCJLMSUAHA-LRHNDGHRSA-N
XLogP2.06
TPSA137.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-4-phenyl-1,3-thiazol-5-yl)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-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 88566236) is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)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-4-phenyl-1,3-thiazol-5-yl)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-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(-c2ccccc2)c(C#Cc2c(Cl)nc(N)nc2N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)s1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is SVGZZCJLMSUAHA-LRHNDGHRSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-11-25-17(12-5-3-2-4-6-12)16(32-11)8-7-14-20(23)27-22(24)28-21(14)26-15-9-13(10-29)18(30)19(15)31/h2-6,13,15,18-19,29-31H,9-10H2,1H3,(H3,24,26,27,28)/t13-,15-,18-,19+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 471.97 g/mol, XLogP of 2.06, 4 rotatable bonds, 5 hydrogen bond donors, and 9 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-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 88566236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).