N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;4-cyclopentyloxy-N-(2-methoxyphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide

C111H116N24O17 — CID 157231911

IUPACN-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;4-cyclopentyloxy-N-(2-methoxyphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
SMILESCCOc1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4OC)nc(OC4CCOCC4)c23)cn1.COc1cc(C(=O)NCCN)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)NCCO)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1ccccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
InChIInChI=1S/C29H31N7O4.C29H30N6O5.C27H30N6O5.C26H25N5O3/c1-16-33-22-9-7-17(13-24(22)39-16)20-15-32-26-25(20)28(40-19-5-3-4-6-19)36-29(35-26)34-21-10-8-18(14-23(21)38-2)27(37)31-12-11-30;1-16-32-22-9-7-17(13-24(22)39-16)20-15-31-26-25(20)28(40-19-5-3-4-6-19)35-29(34-26)33-21-10-8-18(14-23(21)38-2)27(37)30-11-12-36;1-4-37-22-8-6-17(14-29-22)19-15-30-24-23(19)26(38-18-9-11-36-12-10-18)33-27(32-24)31-20-7-5-16(25(34)28-2)13-21(20)35-3;1-15-28-20-12-11-16(13-22(20)33-15)18-14-27-24-23(18)25(34-17-7-3-4-8-17)31-26(30-24)29-19-9-5-6-10-21(19)32-2/h7-10,13-15,19H,3-6,11-12,30H2,1-2H3,(H,31,37)(H2,32,34,35,36);7-10,13-15,19,36H,3-6,11-12H2,1-2H3,(H,30,37)(H2,31,33,34,35);5-8,13-15,18H,4,9-12H2,1-3H3,(H,28,34)(H2,30,31,32,33);5-6,9-14,17H,3-4,7-8H2,1-2H3,(H2,27,29,30,31)
InChIKeyAUEXVCJURHBAEG-UHFFFAOYSA-N
MW2058.30 g/mol
LogP19.94
Rot. Bonds33

About N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;4-cyclopentyloxy-N-(2-methoxyphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide

N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;4-cyclopentyloxy-N-(2-methoxyphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide (PubChem CID 157231911) has the molecular formula C111H116N24O17 and a molecular weight of 2058.30 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;4-cyclopentyloxy-N-(2-methoxyphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;4-cyclopentyloxy-N-(2-methoxyphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
PubChem CID157231911
Molecular FormulaC111H116N24O17
Molecular Weight2058.30 g/mol
Exact Mass2056.90
IUPAC NameN-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;4-cyclopentyloxy-N-(2-methoxyphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
SMILESCCOc1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4OC)nc(OC4CCOCC4)c23)cn1.COc1cc(C(=O)NCCN)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)NCCO)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1ccccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
InChIInChI=1S/C29H31N7O4.C29H30N6O5.C27H30N6O5.C26H25N5O3/c1-16-33-22-9-7-17(13-24(22)39-16)20-15-32-26-25(20)28(40-19-5-3-4-6-19)36-29(35-26)34-21-10-8-18(14-23(21)38-2)27(37)31-12-11-30;1-16-32-22-9-7-17(13-24(22)39-16)20-15-31-26-25(20)28(40-19-5-3-4-6-19)35-29(34-26)33-21-10-8-18(14-23(21)38-2)27(37)30-11-12-36;1-4-37-22-8-6-17(14-29-22)19-15-30-24-23(19)26(38-18-9-11-36-12-10-18)33-27(32-24)31-20-7-5-16(25(34)28-2)13-21(20)35-3;1-15-28-20-12-11-16(13-22(20)33-15)18-14-27-24-23(18)25(34-17-7-3-4-8-17)31-26(30-24)29-19-9-5-6-10-21(19)32-2/h7-10,13-15,19H,3-6,11-12,30H2,1-2H3,(H,31,37)(H2,32,34,35,36);7-10,13-15,19,36H,3-6,11-12H2,1-2H3,(H,30,37)(H2,31,33,34,35);5-8,13-15,18H,4,9-12H2,1-3H3,(H,28,34)(H2,30,31,32,33);5-6,9-14,17H,3-4,7-8H2,1-2H3,(H2,27,29,30,31)
InChIKeyAUEXVCJURHBAEG-UHFFFAOYSA-N
XLogP19.94
TPSA531.23 Ų
H-Bond Donors13
H-Bond Acceptors34
Rotatable Bonds33
Heavy Atoms152
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002058.30
LogP ≤ 519.94
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1034

Analyze N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;4-cyclopentyloxy-N-(2-methoxyphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;4-cyclopentyloxy-N-(2-methoxyphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?
The IUPAC name of N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;4-cyclopentyloxy-N-(2-methoxyphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide (CID 157231911) is N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;4-cyclopentyloxy-N-(2-methoxyphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;4-cyclopentyloxy-N-(2-methoxyphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;4-cyclopentyloxy-N-(2-methoxyphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide is CCOc1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4OC)nc(OC4CCOCC4)c23)cn1.COc1cc(C(=O)NCCN)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)NCCO)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1ccccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.
What is the InChIKey of N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;4-cyclopentyloxy-N-(2-methoxyphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?
The InChIKey is AUEXVCJURHBAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O4.C29H30N6O5.C27H30N6O5.C26H25N5O3/c1-16-33-22-9-7-17(13-24(22)39-16)20-15-32-26-25(20)28(40-19-5-3-4-6-19)36-29(35-26)34-21-10-8-18(14-23(21)38-2)27(37)31-12-11-30;1-16-32-22-9-7-17(13-24(22)39-16)20-15-31-26-25(20)28(40-19-5-3-4-6-19)35-29(34-26)33-21-10-8-18(14-23(21)38-2)27(37)30-11-12-36;1-4-37-22-8-6-17(14-29-22)19-15-30-24-23(19)26(38-18-9-11-36-12-10-18)33-27(32-24)31-20-7-5-16(25(34)28-2)13-21(20)35-3;1-15-28-20-12-11-16(13-22(20)33-15)18-14-27-24-23(18)25(34-17-7-3-4-8-17)31-26(30-24)29-19-9-5-6-10-21(19)32-2/h7-10,13-15,19H,3-6,11-12,30H2,1-2H3,(H,31,37)(H2,32,34,35,36);7-10,13-15,19,36H,3-6,11-12H2,1-2H3,(H,30,37)(H2,31,33,34,35);5-8,13-15,18H,4,9-12H2,1-3H3,(H,28,34)(H2,30,31,32,33);5-6,9-14,17H,3-4,7-8H2,1-2H3,(H2,27,29,30,31).
What are the key properties of N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;4-cyclopentyloxy-N-(2-methoxyphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?
N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;4-cyclopentyloxy-N-(2-methoxyphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide has a molecular weight of 2058.30 g/mol, XLogP of 19.94, 33 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;4-cyclopentyloxy-N-(2-methoxyphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;4-[[5-(6-ethoxy-3-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 157231911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).