(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

C72H93F3N18O12S3 — CID 160811399

IUPAC(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
SMILES[2H]C([2H])(CO)O[C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@@]4([2H])c4ccc(C)c(F)c4)nc(SCCC)nc32)[C@H](O)[C@@H]1O.[2H]C([2H])(O)CO[C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@@]4([2H])c4ccc(C)c(F)c4)nc(SCCC)nc32)[C@H](O)[C@@H]1O.[2H][C@@]1(c2ccc(C)c(F)c2)C[C@H]1Nc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](OCCO)[C@@H](O)[C@H]1O
InChIInChI=1S/3C24H31FN6O4S/c3*1-3-8-36-24-27-22(26-16-10-14(16)13-5-4-12(2)15(25)9-13)19-23(28-24)31(30-29-19)17-11-18(35-7-6-32)21(34)20(17)33/h3*4-5,9,14,16-18,20-21,32-34H,3,6-8,10-11H2,1-2H3,(H,26,27,28)/t3*14-,16+,17+,18-,20-,21+/m000/s1/i7D2,14D;6D2,14D;14D
InChIKeySEIPWRJGGHWQAF-VZHWHDGBSA-N
MW1562.89 g/mol
LogP6.55
Rot. Bonds30

About (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol (PubChem CID 160811399) has the molecular formula C72H93F3N18O12S3 and a molecular weight of 1562.89 g/mol. Its IUPAC name is (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
PubChem CID160811399
Molecular FormulaC72H93F3N18O12S3
Molecular Weight1562.89 g/mol
Exact Mass1561.68
IUPAC Name(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
SMILES[2H]C([2H])(CO)O[C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@@]4([2H])c4ccc(C)c(F)c4)nc(SCCC)nc32)[C@H](O)[C@@H]1O.[2H]C([2H])(O)CO[C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@@]4([2H])c4ccc(C)c(F)c4)nc(SCCC)nc32)[C@H](O)[C@@H]1O.[2H][C@@]1(c2ccc(C)c(F)c2)C[C@H]1Nc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](OCCO)[C@@H](O)[C@H]1O
InChIInChI=1S/3C24H31FN6O4S/c3*1-3-8-36-24-27-22(26-16-10-14(16)13-5-4-12(2)15(25)9-13)19-23(28-24)31(30-29-19)17-11-18(35-7-6-32)21(34)20(17)33/h3*4-5,9,14,16-18,20-21,32-34H,3,6-8,10-11H2,1-2H3,(H,26,27,28)/t3*14-,16+,17+,18-,20-,21+/m000/s1/i7D2,14D;6D2,14D;14D
InChIKeySEIPWRJGGHWQAF-VZHWHDGBSA-N
XLogP6.55
TPSA415.32 Ų
H-Bond Donors12
H-Bond Acceptors33
Rotatable Bonds30
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001562.89
LogP ≤ 56.55
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1033

Analyze (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
The IUPAC name of (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol (CID 160811399) is (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol is [2H]C([2H])(CO)O[C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@@]4([2H])c4ccc(C)c(F)c4)nc(SCCC)nc32)[C@H](O)[C@@H]1O.[2H]C([2H])(O)CO[C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@@]4([2H])c4ccc(C)c(F)c4)nc(SCCC)nc32)[C@H](O)[C@@H]1O.[2H][C@@]1(c2ccc(C)c(F)c2)C[C@H]1Nc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](OCCO)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
The InChIKey is SEIPWRJGGHWQAF-VZHWHDGBSA-N. The full InChI is InChI=1S/3C24H31FN6O4S/c3*1-3-8-36-24-27-22(26-16-10-14(16)13-5-4-12(2)15(25)9-13)19-23(28-24)31(30-29-19)17-11-18(35-7-6-32)21(34)20(17)33/h3*4-5,9,14,16-18,20-21,32-34H,3,6-8,10-11H2,1-2H3,(H,26,27,28)/t3*14-,16+,17+,18-,20-,21+/m000/s1/i7D2,14D;6D2,14D;14D.
What are the key properties of (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol has a molecular weight of 1562.89 g/mol, XLogP of 6.55, 30 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol is sourced from PubChem (CID 160811399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).