2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl (E)-3-phenylprop-2-enoate

C32H34F2N6O5S — CID 70687902

IUPAC2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl (E)-3-phenylprop-2-enoate
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCOC(=O)/C=C/c4ccccc4)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C32H34F2N6O5S/c1-2-14-46-32-36-30(35-23-16-20(23)19-9-10-21(33)22(34)15-19)27-31(37-32)40(39-38-27)24-17-25(29(43)28(24)42)44-12-13-45-26(41)11-8-18-6-4-3-5-7-18/h3-11,15,20,23-25,28-29,42-43H,2,12-14,16-17H2,1H3,(H,35,36,37)/b11-8+/t20-,23+,24+,25-,28-,29+/m0/s1
InChIKeyUMXGRYVIBUAINL-QKIOPQNRSA-N
MW652.72 g/mol
LogP4.28
Rot. Bonds13

About 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl (E)-3-phenylprop-2-enoate

2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl (E)-3-phenylprop-2-enoate (PubChem CID 70687902) has the molecular formula C32H34F2N6O5S and a molecular weight of 652.72 g/mol. Its IUPAC name is 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl (E)-3-phenylprop-2-enoate
PubChem CID70687902
Molecular FormulaC32H34F2N6O5S
Molecular Weight652.72 g/mol
Exact Mass652.23
IUPAC Name2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl (E)-3-phenylprop-2-enoate
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCOC(=O)/C=C/c4ccccc4)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C32H34F2N6O5S/c1-2-14-46-32-36-30(35-23-16-20(23)19-9-10-21(33)22(34)15-19)27-31(37-32)40(39-38-27)24-17-25(29(43)28(24)42)44-12-13-45-26(41)11-8-18-6-4-3-5-7-18/h3-11,15,20,23-25,28-29,42-43H,2,12-14,16-17H2,1H3,(H,35,36,37)/b11-8+/t20-,23+,24+,25-,28-,29+/m0/s1
InChIKeyUMXGRYVIBUAINL-QKIOPQNRSA-N
XLogP4.28
TPSA144.51 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.72
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl (E)-3-phenylprop-2-enoate (CID 70687902) is 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl (E)-3-phenylprop-2-enoate is CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCOC(=O)/C=C/c4ccccc4)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl (E)-3-phenylprop-2-enoate?
The InChIKey is UMXGRYVIBUAINL-QKIOPQNRSA-N. The full InChI is InChI=1S/C32H34F2N6O5S/c1-2-14-46-32-36-30(35-23-16-20(23)19-9-10-21(33)22(34)15-19)27-31(37-32)40(39-38-27)24-17-25(29(43)28(24)42)44-12-13-45-26(41)11-8-18-6-4-3-5-7-18/h3-11,15,20,23-25,28-29,42-43H,2,12-14,16-17H2,1H3,(H,35,36,37)/b11-8+/t20-,23+,24+,25-,28-,29+/m0/s1.
What are the key properties of 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl (E)-3-phenylprop-2-enoate?
2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl (E)-3-phenylprop-2-enoate has a molecular weight of 652.72 g/mol, XLogP of 4.28, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 70687902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).