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;4-[[4-(4-hydroxycyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;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;4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzamide

C109H112N24O15 — CID 160529348

IUPAC4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide;4-[[4-(4-hydroxycyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;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;4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzamide
SMILESCNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1.COc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1nc(Nc2ccc(C(=O)N(C)C)cc2C)nc2[nH]cc(-c3ccncc3)c12.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccc(C(=O)N(C)C)cc5C)nc(OC5CCC(O)CC5)c34)cc2o1
InChIInChI=1S/C30H32N6O4.C29H30N6O4.C28H28N6O5.C22H22N6O2/c1-16-13-19(29(38)36(3)4)6-11-23(16)33-30-34-27-26(28(35-30)40-21-9-7-20(37)8-10-21)22(15-31-27)18-5-12-24-25(14-18)39-17(2)32-24;1-16-31-22-11-9-17(13-24(22)38-16)20-15-30-26-25(20)27(39-19-7-5-6-8-19)34-29(33-26)32-21-12-10-18(14-23(21)37-4)28(36)35(2)3;1-15-31-21-6-4-16(12-23(21)38-15)19-14-30-25-24(19)27(39-18-8-10-37-11-9-18)34-28(33-25)32-20-7-5-17(26(35)29-2)13-22(20)36-3;1-13-11-15(21(29)28(2)3)5-6-17(13)25-22-26-19-18(20(27-22)30-4)16(12-24-19)14-7-9-23-10-8-14/h5-6,11-15,20-21,37H,7-10H2,1-4H3,(H2,31,33,34,35);9-15,19H,5-8H2,1-4H3,(H2,30,32,33,34);4-7,12-14,18H,8-11H2,1-3H3,(H,29,35)(H2,30,32,33,34);5-12H,1-4H3,(H2,24,25,26,27)
InChIKeyQVIDHZAWLCBSIN-UHFFFAOYSA-N
MW1998.25 g/mol
LogP19.89
Rot. Bonds25

About 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;4-[[4-(4-hydroxycyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;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;4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzamide

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;4-[[4-(4-hydroxycyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;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;4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzamide (PubChem CID 160529348) has the molecular formula C109H112N24O15 and a molecular weight of 1998.25 g/mol. Its IUPAC name is 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;4-[[4-(4-hydroxycyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;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;4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzamide.

Molecular Properties

Compound Name4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide;4-[[4-(4-hydroxycyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;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;4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzamide
PubChem CID160529348
Molecular FormulaC109H112N24O15
Molecular Weight1998.25 g/mol
Exact Mass1996.87
IUPAC Name4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide;4-[[4-(4-hydroxycyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;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;4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzamide
SMILESCNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1.COc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1nc(Nc2ccc(C(=O)N(C)C)cc2C)nc2[nH]cc(-c3ccncc3)c12.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccc(C(=O)N(C)C)cc5C)nc(OC5CCC(O)CC5)c34)cc2o1
InChIInChI=1S/C30H32N6O4.C29H30N6O4.C28H28N6O5.C22H22N6O2/c1-16-13-19(29(38)36(3)4)6-11-23(16)33-30-34-27-26(28(35-30)40-21-9-7-20(37)8-10-21)22(15-31-27)18-5-12-24-25(14-18)39-17(2)32-24;1-16-31-22-11-9-17(13-24(22)38-16)20-15-30-26-25(20)27(39-19-7-5-6-8-19)34-29(33-26)32-21-12-10-18(14-23(21)37-4)28(36)35(2)3;1-15-31-21-6-4-16(12-23(21)38-15)19-14-30-25-24(19)27(39-18-8-10-37-11-9-18)34-28(33-25)32-20-7-5-17(26(35)29-2)13-22(20)36-3;1-13-11-15(21(29)28(2)3)5-6-17(13)25-22-26-19-18(20(27-22)30-4)16(12-24-19)14-7-9-23-10-8-14/h5-6,11-15,20-21,37H,7-10H2,1-4H3,(H2,31,33,34,35);9-15,19H,5-8H2,1-4H3,(H2,30,32,33,34);4-7,12-14,18H,8-11H2,1-3H3,(H,29,35)(H2,30,32,33,34);5-12H,1-4H3,(H2,24,25,26,27)
InChIKeyQVIDHZAWLCBSIN-UHFFFAOYSA-N
XLogP19.89
TPSA480.25 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds25
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001998.25
LogP ≤ 519.89
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Analyze 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;4-[[4-(4-hydroxycyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;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;4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;4-[[4-(4-hydroxycyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;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;4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzamide?
The IUPAC name of 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;4-[[4-(4-hydroxycyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;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;4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzamide (CID 160529348) is 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;4-[[4-(4-hydroxycyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;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;4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzamide.
What is the SMILES notation for 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;4-[[4-(4-hydroxycyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;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;4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzamide?
The canonical SMILES for 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;4-[[4-(4-hydroxycyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;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;4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzamide is CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1.COc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1nc(Nc2ccc(C(=O)N(C)C)cc2C)nc2[nH]cc(-c3ccncc3)c12.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccc(C(=O)N(C)C)cc5C)nc(OC5CCC(O)CC5)c34)cc2o1.
What is the InChIKey of 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;4-[[4-(4-hydroxycyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;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;4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzamide?
The InChIKey is QVIDHZAWLCBSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4.C29H30N6O4.C28H28N6O5.C22H22N6O2/c1-16-13-19(29(38)36(3)4)6-11-23(16)33-30-34-27-26(28(35-30)40-21-9-7-20(37)8-10-21)22(15-31-27)18-5-12-24-25(14-18)39-17(2)32-24;1-16-31-22-11-9-17(13-24(22)38-16)20-15-30-26-25(20)27(39-19-7-5-6-8-19)34-29(33-26)32-21-12-10-18(14-23(21)37-4)28(36)35(2)3;1-15-31-21-6-4-16(12-23(21)38-15)19-14-30-25-24(19)27(39-18-8-10-37-11-9-18)34-28(33-25)32-20-7-5-17(26(35)29-2)13-22(20)36-3;1-13-11-15(21(29)28(2)3)5-6-17(13)25-22-26-19-18(20(27-22)30-4)16(12-24-19)14-7-9-23-10-8-14/h5-6,11-15,20-21,37H,7-10H2,1-4H3,(H2,31,33,34,35);9-15,19H,5-8H2,1-4H3,(H2,30,32,33,34);4-7,12-14,18H,8-11H2,1-3H3,(H,29,35)(H2,30,32,33,34);5-12H,1-4H3,(H2,24,25,26,27).
What are the key properties of 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;4-[[4-(4-hydroxycyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;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;4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzamide?
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;4-[[4-(4-hydroxycyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;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;4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzamide has a molecular weight of 1998.25 g/mol, XLogP of 19.89, 25 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 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;4-[[4-(4-hydroxycyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;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;4-[(4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzamide is sourced from PubChem (CID 160529348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).