(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

C75H93Cl2F5N18O9 — CID 159572308

IUPAC(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
SMILESCC[C@H]1OC(O)[C@](C)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@](C)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2ccc3c(NC(=O)c4ccccc4)ncnc32)[C@](C)(F)[C@@H]1C.C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21.Clc1ncnc2[nH]ccc12
InChIInChI=1S/C21H23FN4O2.C14H17ClFN3O.C14H19FN4O.C12H15FN4O3.C8H15FO2.C6H4ClN3/c1-4-16-13(2)21(3,22)20(28-16)26-11-10-15-17(23-12-24-18(15)26)25-19(27)14-8-6-5-7-9-14;1-4-10-8(2)14(3,16)13(20-10)19-6-5-9-11(15)17-7-18-12(9)19;1-4-10-8(2)14(3,15)13(20-10)19-6-5-9-11(16)17-7-18-12(9)19;1-12(13)8(19)7(4-18)20-11(12)17-3-2-6-9(14)15-5-16-10(6)17;1-4-6-5(2)8(3,9)7(10)11-6;7-5-4-1-2-8-6(4)10-3-9-5/h5-13,16,20H,4H2,1-3H3,(H,23,24,25,27);5-8,10,13H,4H2,1-3H3;5-8,10,13H,4H2,1-3H3,(H2,16,17,18);2-3,5,7-8,11,18-19H,4H2,1H3,(H2,14,15,16);5-7,10H,4H2,1-3H3;1-3H,(H,8,9,10)/t13-,16-,20-,21-;2*8-,10-,13-,14-;7-,8-,11-,12-;5-,6-,7?,8-;/m11111./s1
InChIKeyMHZAVFNJMAUCGI-QQQDNETMSA-N
MW1556.58 g/mol
LogP13.88
Rot. Bonds11

About (2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (PubChem CID 159572308) has the molecular formula C75H93Cl2F5N18O9 and a molecular weight of 1556.58 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
PubChem CID159572308
Molecular FormulaC75H93Cl2F5N18O9
Molecular Weight1556.58 g/mol
Exact Mass1554.67
IUPAC Name(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
SMILESCC[C@H]1OC(O)[C@](C)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@](C)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2ccc3c(NC(=O)c4ccccc4)ncnc32)[C@](C)(F)[C@@H]1C.C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21.Clc1ncnc2[nH]ccc12
InChIInChI=1S/C21H23FN4O2.C14H17ClFN3O.C14H19FN4O.C12H15FN4O3.C8H15FO2.C6H4ClN3/c1-4-16-13(2)21(3,22)20(28-16)26-11-10-15-17(23-12-24-18(15)26)25-19(27)14-8-6-5-7-9-14;1-4-10-8(2)14(3,16)13(20-10)19-6-5-9-11(15)17-7-18-12(9)19;1-4-10-8(2)14(3,15)13(20-10)19-6-5-9-11(16)17-7-18-12(9)19;1-12(13)8(19)7(4-18)20-11(12)17-3-2-6-9(14)15-5-16-10(6)17;1-4-6-5(2)8(3,9)7(10)11-6;7-5-4-1-2-8-6(4)10-3-9-5/h5-13,16,20H,4H2,1-3H3,(H,23,24,25,27);5-8,10,13H,4H2,1-3H3;5-8,10,13H,4H2,1-3H3,(H2,16,17,18);2-3,5,7-8,11,18-19H,4H2,1H3,(H2,14,15,16);5-7,10H,4H2,1-3H3;1-3H,(H,8,9,10)/t13-,16-,20-,21-;2*8-,10-,13-,14-;7-,8-,11-,12-;5-,6-,7?,8-;/m11111./s1
InChIKeyMHZAVFNJMAUCGI-QQQDNETMSA-N
XLogP13.88
TPSA352.39 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds11
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001556.58
LogP ≤ 513.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Analyze (2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The IUPAC name of (2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (CID 159572308) is (2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.
What is the SMILES notation for (2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The canonical SMILES for (2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is CC[C@H]1OC(O)[C@](C)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@](C)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2ccc3c(NC(=O)c4ccccc4)ncnc32)[C@](C)(F)[C@@H]1C.C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21.Clc1ncnc2[nH]ccc12.
What is the InChIKey of (2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The InChIKey is MHZAVFNJMAUCGI-QQQDNETMSA-N. The full InChI is InChI=1S/C21H23FN4O2.C14H17ClFN3O.C14H19FN4O.C12H15FN4O3.C8H15FO2.C6H4ClN3/c1-4-16-13(2)21(3,22)20(28-16)26-11-10-15-17(23-12-24-18(15)26)25-19(27)14-8-6-5-7-9-14;1-4-10-8(2)14(3,16)13(20-10)19-6-5-9-11(15)17-7-18-12(9)19;1-4-10-8(2)14(3,15)13(20-10)19-6-5-9-11(16)17-7-18-12(9)19;1-12(13)8(19)7(4-18)20-11(12)17-3-2-6-9(14)15-5-16-10(6)17;1-4-6-5(2)8(3,9)7(10)11-6;7-5-4-1-2-8-6(4)10-3-9-5/h5-13,16,20H,4H2,1-3H3,(H,23,24,25,27);5-8,10,13H,4H2,1-3H3;5-8,10,13H,4H2,1-3H3,(H2,16,17,18);2-3,5,7-8,11,18-19H,4H2,1H3,(H2,14,15,16);5-7,10H,4H2,1-3H3;1-3H,(H,8,9,10)/t13-,16-,20-,21-;2*8-,10-,13-,14-;7-,8-,11-,12-;5-,6-,7?,8-;/m11111./s1.
What are the key properties of (2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide has a molecular weight of 1556.58 g/mol, XLogP of 13.88, 11 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 159572308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).