2-[[(6S)-3a-[7-[benzyl-[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol

C33H38F2N6O4S — CID 163945048

IUPAC2-[[(6S)-3a-[7-[benzyl-[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol
SMILESCCCSc1nc(N(Cc2ccccc2)C2C[C@H]2c2ccc(F)c(F)c2)c2nnn(C34CC[C@H](OCCO)C3OC(C)(C)O4)c2n1
InChIInChI=1S/C33H38F2N6O4S/c1-4-16-46-31-36-29(40(19-20-8-6-5-7-9-20)25-18-22(25)21-10-11-23(34)24(35)17-21)27-30(37-31)41(39-38-27)33-13-12-26(43-15-14-42)28(33)44-32(2,3)45-33/h5-11,17,22,25-26,28,42H,4,12-16,18-19H2,1-3H3/t22-,25?,26-,28?,33?/m0/s1
InChIKeyRUIWGUVOBCHUAW-XXEOSAANSA-N
MW652.77 g/mol
LogP5.54
Rot. Bonds12

About 2-[[(6S)-3a-[7-[benzyl-[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol

2-[[(6S)-3a-[7-[benzyl-[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol (PubChem CID 163945048) has the molecular formula C33H38F2N6O4S and a molecular weight of 652.77 g/mol. Its IUPAC name is 2-[[(6S)-3a-[7-[benzyl-[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[(6S)-3a-[7-[benzyl-[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol
PubChem CID163945048
Molecular FormulaC33H38F2N6O4S
Molecular Weight652.77 g/mol
Exact Mass652.26
IUPAC Name2-[[(6S)-3a-[7-[benzyl-[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol
SMILESCCCSc1nc(N(Cc2ccccc2)C2C[C@H]2c2ccc(F)c(F)c2)c2nnn(C34CC[C@H](OCCO)C3OC(C)(C)O4)c2n1
InChIInChI=1S/C33H38F2N6O4S/c1-4-16-46-31-36-29(40(19-20-8-6-5-7-9-20)25-18-22(25)21-10-11-23(34)24(35)17-21)27-30(37-31)41(39-38-27)33-13-12-26(43-15-14-42)28(33)44-32(2,3)45-33/h5-11,17,22,25-26,28,42H,4,12-16,18-19H2,1-3H3/t22-,25?,26-,28?,33?/m0/s1
InChIKeyRUIWGUVOBCHUAW-XXEOSAANSA-N
XLogP5.54
TPSA107.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[[(6S)-3a-[7-[benzyl-[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6S)-3a-[7-[benzyl-[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol?
The IUPAC name of 2-[[(6S)-3a-[7-[benzyl-[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol (CID 163945048) is 2-[[(6S)-3a-[7-[benzyl-[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol.
What is the SMILES notation for 2-[[(6S)-3a-[7-[benzyl-[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol?
The canonical SMILES for 2-[[(6S)-3a-[7-[benzyl-[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol is CCCSc1nc(N(Cc2ccccc2)C2C[C@H]2c2ccc(F)c(F)c2)c2nnn(C34CC[C@H](OCCO)C3OC(C)(C)O4)c2n1.
What is the InChIKey of 2-[[(6S)-3a-[7-[benzyl-[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol?
The InChIKey is RUIWGUVOBCHUAW-XXEOSAANSA-N. The full InChI is InChI=1S/C33H38F2N6O4S/c1-4-16-46-31-36-29(40(19-20-8-6-5-7-9-20)25-18-22(25)21-10-11-23(34)24(35)17-21)27-30(37-31)41(39-38-27)33-13-12-26(43-15-14-42)28(33)44-32(2,3)45-33/h5-11,17,22,25-26,28,42H,4,12-16,18-19H2,1-3H3/t22-,25?,26-,28?,33?/m0/s1.
What are the key properties of 2-[[(6S)-3a-[7-[benzyl-[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol?
2-[[(6S)-3a-[7-[benzyl-[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol has a molecular weight of 652.77 g/mol, XLogP of 5.54, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S)-3a-[7-[benzyl-[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol is sourced from PubChem (CID 163945048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).