2-[(3R,4R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide

C49H59F6N13O4 — CID 166771427

IUPAC2-[(3R,4R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
SMILESCC(C)N(Cc1ccc(C(F)(F)F)cc1)c1ncnc2c1ccn2C[C@H]1CCN(CC(N)=O)C[C@@H]1O.NC(=O)CN1CC[C@H](Cn2cnc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)[C@@H](O)C1
InChIInChI=1S/C25H31F3N6O2.C24H28F3N7O2/c1-16(2)34(11-17-3-5-19(6-4-17)25(26,27)28)24-20-8-10-33(23(20)30-15-31-24)12-18-7-9-32(13-21(18)35)14-22(29)36;25-24(26,27)17-3-1-15(2-4-17)9-34(18-5-6-18)23-21-22(29-13-30-23)33(14-31-21)10-16-7-8-32(11-19(16)35)12-20(28)36/h3-6,8,10,15-16,18,21,35H,7,9,11-14H2,1-2H3,(H2,29,36);1-4,13-14,16,18-19,35H,5-12H2,(H2,28,36)/t18-,21+;16-,19+/m11/s1
InChIKeyIWTKQHGILKOJKZ-QZGYIDIJSA-N
MW1008.09 g/mol
LogP5.22
Rot. Bonds16

About 2-[(3R,4R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide

2-[(3R,4R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide (PubChem CID 166771427) has the molecular formula C49H59F6N13O4 and a molecular weight of 1008.09 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,4R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
PubChem CID166771427
Molecular FormulaC49H59F6N13O4
Molecular Weight1008.09 g/mol
Exact Mass1007.47
IUPAC Name2-[(3R,4R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
SMILESCC(C)N(Cc1ccc(C(F)(F)F)cc1)c1ncnc2c1ccn2C[C@H]1CCN(CC(N)=O)C[C@@H]1O.NC(=O)CN1CC[C@H](Cn2cnc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)[C@@H](O)C1
InChIInChI=1S/C25H31F3N6O2.C24H28F3N7O2/c1-16(2)34(11-17-3-5-19(6-4-17)25(26,27)28)24-20-8-10-33(23(20)30-15-31-24)12-18-7-9-32(13-21(18)35)14-22(29)36;25-24(26,27)17-3-1-15(2-4-17)9-34(18-5-6-18)23-21-22(29-13-30-23)33(14-31-21)10-16-7-8-32(11-19(16)35)12-20(28)36/h3-6,8,10,15-16,18,21,35H,7,9,11-14H2,1-2H3,(H2,29,36);1-4,13-14,16,18-19,35H,5-12H2,(H2,28,36)/t18-,21+;16-,19+/m11/s1
InChIKeyIWTKQHGILKOJKZ-QZGYIDIJSA-N
XLogP5.22
TPSA213.91 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.09
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 2-[(3R,4R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[(3R,4R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide (CID 166771427) is 2-[(3R,4R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3R,4R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3R,4R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide is CC(C)N(Cc1ccc(C(F)(F)F)cc1)c1ncnc2c1ccn2C[C@H]1CCN(CC(N)=O)C[C@@H]1O.NC(=O)CN1CC[C@H](Cn2cnc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)[C@@H](O)C1.
What is the InChIKey of 2-[(3R,4R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide?
The InChIKey is IWTKQHGILKOJKZ-QZGYIDIJSA-N. The full InChI is InChI=1S/C25H31F3N6O2.C24H28F3N7O2/c1-16(2)34(11-17-3-5-19(6-4-17)25(26,27)28)24-20-8-10-33(23(20)30-15-31-24)12-18-7-9-32(13-21(18)35)14-22(29)36;25-24(26,27)17-3-1-15(2-4-17)9-34(18-5-6-18)23-21-22(29-13-30-23)33(14-31-21)10-16-7-8-32(11-19(16)35)12-20(28)36/h3-6,8,10,15-16,18,21,35H,7,9,11-14H2,1-2H3,(H2,29,36);1-4,13-14,16,18-19,35H,5-12H2,(H2,28,36)/t18-,21+;16-,19+/m11/s1.
What are the key properties of 2-[(3R,4R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide?
2-[(3R,4R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide has a molecular weight of 1008.09 g/mol, XLogP of 5.22, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 166771427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).