3-methoxy-4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-methylbenzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethyl)benzamide

C77H70F6N18O12 — CID 161045175

IUPAC3-methoxy-4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-methylbenzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethyl)benzamide
SMILESCNC(=O)c1ccc(Nc2nc(OC)c3c(-c4ccncc4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(C(F)(F)F)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC(F)(F)F)c1
InChIInChI=1S/C28H25F3N6O5.C28H25F3N6O4.C21H20N6O3/c1-14-34-19-5-3-15(11-21(19)40-14)18-13-33-24-23(18)26(41-17-7-9-39-10-8-17)37-27(36-24)35-20-6-4-16(25(38)32-2)12-22(20)42-28(29,30)31;1-14-34-21-6-3-15(12-22(21)40-14)18-13-33-24-23(18)26(41-17-7-9-39-10-8-17)37-27(36-24)35-20-5-4-16(25(38)32-2)11-19(20)28(29,30)31;1-22-19(28)13-4-5-15(16(10-13)29-2)25-21-26-18-17(20(27-21)30-3)14(11-24-18)12-6-8-23-9-7-12/h3-6,11-13,17H,7-10H2,1-2H3,(H,32,38)(H2,33,35,36,37);3-6,11-13,17H,7-10H2,1-2H3,(H,32,38)(H2,33,35,36,37);4-11H,1-3H3,(H,22,28)(H2,24,25,26,27)
InChIKeyUBKIKXUVYVLIRH-UHFFFAOYSA-N
MW1553.51 g/mol
LogP14.53
Rot. Bonds19

About 3-methoxy-4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-methylbenzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethyl)benzamide

3-methoxy-4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-methylbenzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethyl)benzamide (PubChem CID 161045175) has the molecular formula C77H70F6N18O12 and a molecular weight of 1553.51 g/mol. Its IUPAC name is 3-methoxy-4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-methylbenzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-methylbenzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethyl)benzamide
PubChem CID161045175
Molecular FormulaC77H70F6N18O12
Molecular Weight1553.51 g/mol
Exact Mass1552.53
IUPAC Name3-methoxy-4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-methylbenzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethyl)benzamide
SMILESCNC(=O)c1ccc(Nc2nc(OC)c3c(-c4ccncc4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(C(F)(F)F)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC(F)(F)F)c1
InChIInChI=1S/C28H25F3N6O5.C28H25F3N6O4.C21H20N6O3/c1-14-34-19-5-3-15(11-21(19)40-14)18-13-33-24-23(18)26(41-17-7-9-39-10-8-17)37-27(36-24)35-20-6-4-16(25(38)32-2)12-22(20)42-28(29,30)31;1-14-34-21-6-3-15(12-22(21)40-14)18-13-33-24-23(18)26(41-17-7-9-39-10-8-17)37-27(36-24)35-20-5-4-16(25(38)32-2)11-19(20)28(29,30)31;1-22-19(28)13-4-5-15(16(10-13)29-2)25-21-26-18-17(20(27-21)30-3)14(11-24-18)12-6-8-23-9-7-12/h3-6,11-13,17H,7-10H2,1-2H3,(H,32,38)(H2,33,35,36,37);3-6,11-13,17H,7-10H2,1-2H3,(H,32,38)(H2,33,35,36,37);4-11H,1-3H3,(H,22,28)(H2,24,25,26,27)
InChIKeyUBKIKXUVYVLIRH-UHFFFAOYSA-N
XLogP14.53
TPSA377.66 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001553.51
LogP ≤ 514.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Analyze 3-methoxy-4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-methylbenzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

4-(4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 90285039
4-((4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxy-N-methylbenzamide
CID 117881270
4-cyclopentyloxy-N-(2-methoxyphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 77846987
4-(4-cyclopropoxy-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-3-methoxy-N-methylbenzamide
CID 90285254
3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 90286707
4-((4-(Cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2-yl)amino)-3-methoxy-N-(oxetan-3-yl)benzamide
CID 90293195
3-methoxy-4-[[4-(2-methoxyethoxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 90293201
3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 117881309
4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 117881310
[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 117881316
4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide
CID 117881317
4-[[4-(2-hydroxyethoxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 117881351

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-methylbenzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethyl)benzamide?
The IUPAC name of 3-methoxy-4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-methylbenzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethyl)benzamide (CID 161045175) is 3-methoxy-4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-methylbenzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-methoxy-4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-methylbenzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 3-methoxy-4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-methylbenzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethyl)benzamide is CNC(=O)c1ccc(Nc2nc(OC)c3c(-c4ccncc4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(C(F)(F)F)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC(F)(F)F)c1.
What is the InChIKey of 3-methoxy-4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-methylbenzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethyl)benzamide?
The InChIKey is UBKIKXUVYVLIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O5.C28H25F3N6O4.C21H20N6O3/c1-14-34-19-5-3-15(11-21(19)40-14)18-13-33-24-23(18)26(41-17-7-9-39-10-8-17)37-27(36-24)35-20-6-4-16(25(38)32-2)12-22(20)42-28(29,30)31;1-14-34-21-6-3-15(12-22(21)40-14)18-13-33-24-23(18)26(41-17-7-9-39-10-8-17)37-27(36-24)35-20-5-4-16(25(38)32-2)11-19(20)28(29,30)31;1-22-19(28)13-4-5-15(16(10-13)29-2)25-21-26-18-17(20(27-21)30-3)14(11-24-18)12-6-8-23-9-7-12/h3-6,11-13,17H,7-10H2,1-2H3,(H,32,38)(H2,33,35,36,37);3-6,11-13,17H,7-10H2,1-2H3,(H,32,38)(H2,33,35,36,37);4-11H,1-3H3,(H,22,28)(H2,24,25,26,27).
What are the key properties of 3-methoxy-4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-methylbenzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethyl)benzamide?
3-methoxy-4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-methylbenzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethyl)benzamide has a molecular weight of 1553.51 g/mol, XLogP of 14.53, 19 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-methylbenzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 161045175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).