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

C23H29ClF3N5O5 — CID 89100687

IUPAC(1R,2S,3R,5R)-3-[[6-chloro-2-(2-methoxyethylamino)-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCOCCNc1nc(Cl)c(C#CC2CC=C(OCC(F)(F)F)N=C2C)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C23H29ClF3N5O5/c1-12-13(4-6-17(29-12)37-11-23(25,26)27)3-5-15-20(24)31-22(28-7-8-36-2)32-21(15)30-16-9-14(10-33)18(34)19(16)35/h6,13-14,16,18-19,33-35H,4,7-11H2,1-2H3,(H2,28,30,31,32)/t13?,14-,16-,18-,19+/m1/s1
InChIKeyZOBLPWOUDJRJJZ-MFIAWIAESA-N
MW547.96 g/mol
LogP1.96
Rot. Bonds9

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

(1R,2S,3R,5R)-3-[[6-chloro-2-(2-methoxyethylamino)-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 89100687) has the molecular formula C23H29ClF3N5O5 and a molecular weight of 547.96 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[6-chloro-2-(2-methoxyethylamino)-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[6-chloro-2-(2-methoxyethylamino)-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID89100687
Molecular FormulaC23H29ClF3N5O5
Molecular Weight547.96 g/mol
Exact Mass547.18
IUPAC Name(1R,2S,3R,5R)-3-[[6-chloro-2-(2-methoxyethylamino)-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCOCCNc1nc(Cl)c(C#CC2CC=C(OCC(F)(F)F)N=C2C)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C23H29ClF3N5O5/c1-12-13(4-6-17(29-12)37-11-23(25,26)27)3-5-15-20(24)31-22(28-7-8-36-2)32-21(15)30-16-9-14(10-33)18(34)19(16)35/h6,13-14,16,18-19,33-35H,4,7-11H2,1-2H3,(H2,28,30,31,32)/t13?,14-,16-,18-,19+/m1/s1
InChIKeyZOBLPWOUDJRJJZ-MFIAWIAESA-N
XLogP1.96
TPSA141.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.96
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,5R)-3-[[6-chloro-2-(2-methoxyethylamino)-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]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-[[6-chloro-2-(2-methoxyethylamino)-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[6-chloro-2-(2-methoxyethylamino)-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 89100687) is (1R,2S,3R,5R)-3-[[6-chloro-2-(2-methoxyethylamino)-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[6-chloro-2-(2-methoxyethylamino)-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[6-chloro-2-(2-methoxyethylamino)-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is COCCNc1nc(Cl)c(C#CC2CC=C(OCC(F)(F)F)N=C2C)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[6-chloro-2-(2-methoxyethylamino)-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is ZOBLPWOUDJRJJZ-MFIAWIAESA-N. The full InChI is InChI=1S/C23H29ClF3N5O5/c1-12-13(4-6-17(29-12)37-11-23(25,26)27)3-5-15-20(24)31-22(28-7-8-36-2)32-21(15)30-16-9-14(10-33)18(34)19(16)35/h6,13-14,16,18-19,33-35H,4,7-11H2,1-2H3,(H2,28,30,31,32)/t13?,14-,16-,18-,19+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[6-chloro-2-(2-methoxyethylamino)-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[6-chloro-2-(2-methoxyethylamino)-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 547.96 g/mol, XLogP of 1.96, 9 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-[[6-chloro-2-(2-methoxyethylamino)-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 89100687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).