(1S,2R,3S)-1-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)cyclopentane-1,2-diol

C23H28F2N6O4S — CID 154538716

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

(1S,2R,3S)-1-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)cyclopentane-1,2-diol (PubChem CID 154538716) has the molecular formula C23H28F2N6O4S and a molecular weight of 522.58 g/mol. Its IUPAC name is (1S,2R,3S)-1-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,3S)-1-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)cyclopentane-1,2-diol
• PubChem CID: 154538716
• Molecular Formula: C23H28F2N6O4S
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.19
• IUPAC Name: (1S,2R,3S)-1-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)cyclopentane-1,2-diol
• SMILES: CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@]3(O)CC[C@H](OCCO)[C@H]3O)c2n1
• InChI: InChI=1S/C23H28F2N6O4S/c1-2-9-36-22-27-20(26-16-11-13(16)12-3-4-14(24)15(25)10-12)18-21(28-22)31(30-29-18)23(34)6-5-17(19(23)33)35-8-7-32/h3-4,10,13,16-17,19,32-34H,2,5-9,11H2,1H3,(H,26,27,28)/t13-,16+,17-,19+,23-/m0/s1
• InChIKey: DUXFQXXPYFSVCE-CRGMPZQMSA-N
• XLogP: 2.15
• TPSA: 138.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-1-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)cyclopentane-1,2-diol?

The IUPAC name of (1S,2R,3S)-1-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)cyclopentane-1,2-diol (CID 154538716) is (1S,2R,3S)-1-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)cyclopentane-1,2-diol.

What is the SMILES notation for (1S,2R,3S)-1-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)cyclopentane-1,2-diol?

The canonical SMILES for (1S,2R,3S)-1-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)cyclopentane-1,2-diol is CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@]3(O)CC[C@H](OCCO)[C@H]3O)c2n1.

What is the InChIKey of (1S,2R,3S)-1-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)cyclopentane-1,2-diol?

The InChIKey is DUXFQXXPYFSVCE-CRGMPZQMSA-N. The full InChI is InChI=1S/C23H28F2N6O4S/c1-2-9-36-22-27-20(26-16-11-13(16)12-3-4-14(24)15(25)10-12)18-21(28-22)31(30-29-18)23(34)6-5-17(19(23)33)35-8-7-32/h3-4,10,13,16-17,19,32-34H,2,5-9,11H2,1H3,(H,26,27,28)/t13-,16+,17-,19+,23-/m0/s1.

What are the key properties of (1S,2R,3S)-1-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)cyclopentane-1,2-diol?

(1S,2R,3S)-1-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)cyclopentane-1,2-diol has a molecular weight of 522.58 g/mol, XLogP of 2.15, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S)-1-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)cyclopentane-1,2-diol is sourced from PubChem (CID 154538716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).