(2R,3R,4S)-3-ethynyl-2-[5-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-methylideneoxolane-3,4-diol

C33H27FN4O4 — CID 138675396

IUPAC(2R,3R,4S)-3-ethynyl-2-[5-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-methylideneoxolane-3,4-diol
SMILESC#C[C@@]1(O)[C@H](O)C(=C)O[C@H]1n1cc(F)c2c(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)ncnc21
InChIInChI=1S/C33H27FN4O4/c1-4-32(40)28(39)21(2)42-31(32)38-19-26(34)27-29(35-20-36-30(27)38)37-33(22-11-7-5-8-12-22,23-13-9-6-10-14-23)24-15-17-25(41-3)18-16-24/h1,5-20,28,31,39-40H,2H2,3H3,(H,35,36,37)/t28-,31-,32-/m1/s1
InChIKeyRVCOBWSXJOMORA-DOTMXCTOSA-N
MW562.60 g/mol
LogP4.75
Rot. Bonds7

About (2R,3R,4S)-3-ethynyl-2-[5-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-methylideneoxolane-3,4-diol

(2R,3R,4S)-3-ethynyl-2-[5-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-methylideneoxolane-3,4-diol (PubChem CID 138675396) has the molecular formula C33H27FN4O4 and a molecular weight of 562.60 g/mol. Its IUPAC name is (2R,3R,4S)-3-ethynyl-2-[5-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-methylideneoxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-3-ethynyl-2-[5-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-methylideneoxolane-3,4-diol
PubChem CID138675396
Molecular FormulaC33H27FN4O4
Molecular Weight562.60 g/mol
Exact Mass562.20
IUPAC Name(2R,3R,4S)-3-ethynyl-2-[5-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-methylideneoxolane-3,4-diol
SMILESC#C[C@@]1(O)[C@H](O)C(=C)O[C@H]1n1cc(F)c2c(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)ncnc21
InChIInChI=1S/C33H27FN4O4/c1-4-32(40)28(39)21(2)42-31(32)38-19-26(34)27-29(35-20-36-30(27)38)37-33(22-11-7-5-8-12-22,23-13-9-6-10-14-23)24-15-17-25(41-3)18-16-24/h1,5-20,28,31,39-40H,2H2,3H3,(H,35,36,37)/t28-,31-,32-/m1/s1
InChIKeyRVCOBWSXJOMORA-DOTMXCTOSA-N
XLogP4.75
TPSA101.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-4-fluoro-2-methylideneoxolan-3-ol
CID 90248102
S-[2-[(benzylamino)-[[(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate
CID 140539436
tert-butyl N-[9-[(2R,3R,4S)-3-ethynyl-3,4-dihydroxy-5-methylideneoxolan-2-yl]purin-6-yl]carbamate
CID 166645589
(2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 90247979
(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21338227
(2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol
CID 21145695
tert-butyl N-[9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]carbamate
CID 138675370
9-[(3aR,6R,6aS)-6-(chloromethyl)-6-ethyl-3a-ethynyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 118012854
N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 175951345
(2R,3S,5R)-4-(dimethylamino)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21145699
(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-4-ethynyl-2,4-difluorooxolan-3-ol
CID 90251506
9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 59637536

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-ethynyl-2-[5-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-methylideneoxolane-3,4-diol?
The IUPAC name of (2R,3R,4S)-3-ethynyl-2-[5-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-methylideneoxolane-3,4-diol (CID 138675396) is (2R,3R,4S)-3-ethynyl-2-[5-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-methylideneoxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-3-ethynyl-2-[5-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-methylideneoxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S)-3-ethynyl-2-[5-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-methylideneoxolane-3,4-diol is C#C[C@@]1(O)[C@H](O)C(=C)O[C@H]1n1cc(F)c2c(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)ncnc21.
What is the InChIKey of (2R,3R,4S)-3-ethynyl-2-[5-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-methylideneoxolane-3,4-diol?
The InChIKey is RVCOBWSXJOMORA-DOTMXCTOSA-N. The full InChI is InChI=1S/C33H27FN4O4/c1-4-32(40)28(39)21(2)42-31(32)38-19-26(34)27-29(35-20-36-30(27)38)37-33(22-11-7-5-8-12-22,23-13-9-6-10-14-23)24-15-17-25(41-3)18-16-24/h1,5-20,28,31,39-40H,2H2,3H3,(H,35,36,37)/t28-,31-,32-/m1/s1.
What are the key properties of (2R,3R,4S)-3-ethynyl-2-[5-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-methylideneoxolane-3,4-diol?
(2R,3R,4S)-3-ethynyl-2-[5-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-methylideneoxolane-3,4-diol has a molecular weight of 562.60 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-ethynyl-2-[5-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-methylideneoxolane-3,4-diol is sourced from PubChem (CID 138675396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).