azane;4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinate;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

C124H128F6N23O11S2- — CID 158061168

About azane;4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinate;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

azane;4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinate;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (PubChem CID 158061168) has the molecular formula C124H128F6N23O11S2- and a molecular weight of 2294.66 g/mol. Its IUPAC name is azane;4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinate;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: azane;4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinate;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
• PubChem CID: 158061168
• Molecular Formula: C124H128F6N23O11S2-
• Molecular Weight: 2294.66 g/mol
• Exact Mass: 2292.95
• IUPAC Name: azane;4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinate;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
• SMILES: N.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCS(=O)(=O)CC1.N#Cc1cc(-c2ncnc3c2C=C(c2ccc(N4CCN(CC(F)F)CC4)cc2)C3)ccc1OC1CCN(C(=O)CO)CC1.N#Cc1cc(-c2ncnc3c2C=C(c2ccc(N4CCN(CC(F)F)CC4)cc2)C3)ccc1OC1CCN(S(=O)[O-])CC1.N#Cc1cc(-c2ncnc3c2C=C(c2ccc(N4CCN(CC(F)F)CC4)cc2)C3)ccc1OC1CCNCC1
• InChI: InChI=1S/C33H34F2N6O3.C31H32F2N6O3S.C31H32F2N6O.C29H28N4O4S.H3N/c34-31(35)19-39-11-13-40(14-12-39)26-4-1-22(2-5-26)24-16-28-29(17-24)37-21-38-33(28)23-3-6-30(25(15-23)18-36)44-27-7-9-41(10-8-27)32(43)20-42;32-30(33)19-37-11-13-38(14-12-37)25-4-1-21(2-5-25)23-16-27-28(17-23)35-20-36-31(27)22-3-6-29(24(15-22)18-34)42-26-7-9-39(10-8-26)43(40)41;32-30(33)19-38-11-13-39(14-12-38)25-4-1-21(2-5-25)23-16-27-28(17-23)36-20-37-31(27)22-3-6-29(24(15-22)18-34)40-26-7-9-35-10-8-26;30-19-22-17-21(3-6-28(22)37-24-8-15-38(34,35)16-9-24)29-25-18-27(32-26(25)7-10-31-29)20-1-4-23(5-2-20)33-11-13-36-14-12-33;/h1-6,15-16,21,27,31,42H,7-14,17,19-20H2;1-6,15-16,20,26,30H,7-14,17,19H2,(H,40,41);1-6,15-16,20,26,30,35H,7-14,17,19H2;1-7,10,17-18,24,32H,8-9,11-16H2;1H3/p-1
• InChIKey: YIHFEODHPXIZRM-UHFFFAOYSA-M
• XLogP: 17.35
• TPSA: 435.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2294.66
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinate;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The IUPAC name of azane;4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinate;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (CID 158061168) is azane;4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinate;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

What is the SMILES notation for azane;4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinate;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The canonical SMILES for azane;4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinate;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is N.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCS(=O)(=O)CC1.N#Cc1cc(-c2ncnc3c2C=C(c2ccc(N4CCN(CC(F)F)CC4)cc2)C3)ccc1OC1CCN(C(=O)CO)CC1.N#Cc1cc(-c2ncnc3c2C=C(c2ccc(N4CCN(CC(F)F)CC4)cc2)C3)ccc1OC1CCN(S(=O)[O-])CC1.N#Cc1cc(-c2ncnc3c2C=C(c2ccc(N4CCN(CC(F)F)CC4)cc2)C3)ccc1OC1CCNCC1.

What is the InChIKey of azane;4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinate;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The InChIKey is YIHFEODHPXIZRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H34F2N6O3.C31H32F2N6O3S.C31H32F2N6O.C29H28N4O4S.H3N/c34-31(35)19-39-11-13-40(14-12-39)26-4-1-22(2-5-26)24-16-28-29(17-24)37-21-38-33(28)23-3-6-30(25(15-23)18-36)44-27-7-9-41(10-8-27)32(43)20-42;32-30(33)19-37-11-13-38(14-12-37)25-4-1-21(2-5-25)23-16-27-28(17-23)35-20-36-31(27)22-3-6-29(24(15-22)18-34)42-26-7-9-39(10-8-26)43(40)41;32-30(33)19-38-11-13-39(14-12-38)25-4-1-21(2-5-25)23-16-27-28(17-23)36-20-37-31(27)22-3-6-29(24(15-22)18-34)40-26-7-9-35-10-8-26;30-19-22-17-21(3-6-28(22)37-24-8-15-38(34,35)16-9-24)29-25-18-27(32-26(25)7-10-31-29)20-1-4-23(5-2-20)33-11-13-36-14-12-33;/h1-6,15-16,21,27,31,42H,7-14,17,19-20H2;1-6,15-16,20,26,30H,7-14,17,19H2,(H,40,41);1-6,15-16,20,26,30,35H,7-14,17,19H2;1-7,10,17-18,24,32H,8-9,11-16H2;1H3/p-1.

What are the key properties of azane;4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinate;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

azane;4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinate;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile has a molecular weight of 2294.66 g/mol, XLogP of 17.35, 28 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for azane;4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinate;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 158061168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).