8-(1-bicyclo[1.1.1]pentanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

C118H124F3N39O5 — CID 164991287

About 8-(1-bicyclo[1.1.1]pentanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

8-(1-bicyclo[1.1.1]pentanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 164991287) has the molecular formula C118H124F3N39O5 and a molecular weight of 2225.55 g/mol. Its IUPAC name is 8-(1-bicyclo[1.1.1]pentanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 8-(1-bicyclo[1.1.1]pentanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 164991287
• Molecular Formula: C118H124F3N39O5
• Molecular Weight: 2225.55 g/mol
• Exact Mass: 2224.06
• IUPAC Name: 8-(1-bicyclo[1.1.1]pentanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
• SMILES: CC(C)N1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C56CC(C5)C6)c4n3)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C56CC(C5)C6)c4n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C56CC(C5)C6)c4n3)nc2)CC1.CN1CCN(c2cnc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2C(F)(F)F)CC1.N#Cc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C23CC(C2)C3)c1=O
• InChI: InChI=1S/C25H28N8O.C24H25F3N8O.C24H25N7O.C23H24N8O.C22H22N8O/c1-16(2)31-5-7-32(8-6-31)20-3-4-21(27-15-20)29-24-28-14-19-9-18(13-26)23(34)33(22(19)30-24)25-10-17(11-25)12-25;1-33-6-8-34(9-7-33)19-14-29-20(11-18(19)24(25,26)27)31-23-30-13-16-10-15(12-28)22(36)35(21(16)32-23)17-4-2-3-5-17;1-29-6-8-30(9-7-29)20-4-2-19(3-5-20)27-23-26-15-18-10-17(14-25)22(32)31(21(18)28-23)24-11-16(12-24)13-24;1-29-4-6-30(7-5-29)18-2-3-19(25-14-18)27-22-26-13-17-8-16(12-24)21(32)31(20(17)28-22)23-9-15(10-23)11-23;23-11-15-7-16-12-26-21(28-19(16)30(20(15)31)22-8-14(9-22)10-22)27-18-2-1-17(13-25-18)29-5-3-24-4-6-29/h3-4,9,14-17H,5-8,10-12H2,1-2H3,(H,27,28,29,30);10-11,13-14,17H,2-9H2,1H3,(H,29,30,31,32);2-5,10,15-16H,6-9,11-13H2,1H3,(H,26,27,28);2-3,8,13-15H,4-7,9-11H2,1H3,(H,25,26,27,28);1-2,7,12-14,24H,3-6,8-10H2,(H,25,26,27,28)
• InChIKey: GWUJGJHABAIVPW-UHFFFAOYSA-N
• XLogP: 12.98
• TPSA: 510.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 44
• Rotatable Bonds: 21
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2225.55
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(1-bicyclo[1.1.1]pentanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?

The IUPAC name of 8-(1-bicyclo[1.1.1]pentanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (CID 164991287) is 8-(1-bicyclo[1.1.1]pentanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for 8-(1-bicyclo[1.1.1]pentanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?

The canonical SMILES for 8-(1-bicyclo[1.1.1]pentanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is CC(C)N1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C56CC(C5)C6)c4n3)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C56CC(C5)C6)c4n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C56CC(C5)C6)c4n3)nc2)CC1.CN1CCN(c2cnc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2C(F)(F)F)CC1.N#Cc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C23CC(C2)C3)c1=O.

What is the InChIKey of 8-(1-bicyclo[1.1.1]pentanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?

The InChIKey is GWUJGJHABAIVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O.C24H25F3N8O.C24H25N7O.C23H24N8O.C22H22N8O/c1-16(2)31-5-7-32(8-6-31)20-3-4-21(27-15-20)29-24-28-14-19-9-18(13-26)23(34)33(22(19)30-24)25-10-17(11-25)12-25;1-33-6-8-34(9-7-33)19-14-29-20(11-18(19)24(25,26)27)31-23-30-13-16-10-15(12-28)22(36)35(21(16)32-23)17-4-2-3-5-17;1-29-6-8-30(9-7-29)20-4-2-19(3-5-20)27-23-26-15-18-10-17(14-25)22(32)31(21(18)28-23)24-11-16(12-24)13-24;1-29-4-6-30(7-5-29)18-2-3-19(25-14-18)27-22-26-13-17-8-16(12-24)21(32)31(20(17)28-22)23-9-15(10-23)11-23;23-11-15-7-16-12-26-21(28-19(16)30(20(15)31)22-8-14(9-22)10-22)27-18-2-1-17(13-25-18)29-5-3-24-4-6-29/h3-4,9,14-17H,5-8,10-12H2,1-2H3,(H,27,28,29,30);10-11,13-14,17H,2-9H2,1H3,(H,29,30,31,32);2-5,10,15-16H,6-9,11-13H2,1H3,(H,26,27,28);2-3,8,13-15H,4-7,9-11H2,1H3,(H,25,26,27,28);1-2,7,12-14,24H,3-6,8-10H2,(H,25,26,27,28).

What are the key properties of 8-(1-bicyclo[1.1.1]pentanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?

8-(1-bicyclo[1.1.1]pentanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 2225.55 g/mol, XLogP of 12.98, 21 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-bicyclo[1.1.1]pentanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-7-oxo-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 164991287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).