2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(pyrrolidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

C91H87N15O10 — CID 158775416

About 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(pyrrolidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(pyrrolidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (PubChem CID 158775416) has the molecular formula C91H87N15O10 and a molecular weight of 1550.79 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(pyrrolidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(pyrrolidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
• PubChem CID: 158775416
• Molecular Formula: C91H87N15O10
• Molecular Weight: 1550.79 g/mol
• Exact Mass: 1549.68
• IUPAC Name: 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(pyrrolidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
• SMILES: N#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCCC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCNCC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ncnc3[nH]c(-c4cccc(C(=O)N5CCCC5)c4)cc23)ccc1OC1CCN(C(=O)CO)CC1
• InChI: InChI=1S/C31H30N6O4.C30H29N5O3.C30H28N4O3/c32-17-23-15-21(6-7-27(23)41-24-8-12-36(13-9-24)28(39)18-38)29-25-16-26(35-30(25)34-19-33-29)20-4-3-5-22(14-20)31(40)37-10-1-2-11-37;31-19-23-17-22(5-6-28(23)38-24-8-15-37-16-9-24)29-25-18-27(34-26(25)7-10-33-29)20-1-3-21(4-2-20)30(36)35-13-11-32-12-14-35;31-19-23-17-22(7-8-28(23)37-24-10-15-36-16-11-24)29-25-18-27(33-26(25)9-12-32-29)20-3-5-21(6-4-20)30(35)34-13-1-2-14-34/h3-7,14-16,19,24,38H,1-2,8-13,18H2,(H,33,34,35);1-7,10,17-18,24,32,34H,8-9,11-16H2;3-9,12,17-18,24,33H,1-2,10-11,13-16H2
• InChIKey: IQKJRMOFOKEPLJ-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 329.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1550.79
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(pyrrolidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(pyrrolidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (CID 158775416) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(pyrrolidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

What is the SMILES notation for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(pyrrolidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The canonical SMILES for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(pyrrolidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCCC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCNCC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ncnc3[nH]c(-c4cccc(C(=O)N5CCCC5)c4)cc23)ccc1OC1CCN(C(=O)CO)CC1.

What is the InChIKey of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(pyrrolidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The InChIKey is IQKJRMOFOKEPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O4.C30H29N5O3.C30H28N4O3/c32-17-23-15-21(6-7-27(23)41-24-8-12-36(13-9-24)28(39)18-38)29-25-16-26(35-30(25)34-19-33-29)20-4-3-5-22(14-20)31(40)37-10-1-2-11-37;31-19-23-17-22(5-6-28(23)38-24-8-15-37-16-9-24)29-25-18-27(34-26(25)7-10-33-29)20-1-3-21(4-2-20)30(36)35-13-11-32-12-14-35;31-19-23-17-22(7-8-28(23)37-24-10-15-36-16-11-24)29-25-18-27(33-26(25)9-12-32-29)20-3-5-21(6-4-20)30(35)34-13-1-2-14-34/h3-7,14-16,19,24,38H,1-2,8-13,18H2,(H,33,34,35);1-7,10,17-18,24,32,34H,8-9,11-16H2;3-9,12,17-18,24,33H,1-2,10-11,13-16H2.

What are the key properties of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(pyrrolidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(pyrrolidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile has a molecular weight of 1550.79 g/mol, XLogP of 13.70, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(pyrrolidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 158775416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).