9-(7H-cyclopenta[b]pyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C117H94F12N32O8 — CID 161247904

About 9-(7H-cyclopenta[b]pyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione

9-(7H-cyclopenta[b]pyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 161247904) has the molecular formula C117H94F12N32O8 and a molecular weight of 2304.23 g/mol. Its IUPAC name is 9-(7H-cyclopenta[b]pyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

• Compound Name: 9-(7H-cyclopenta[b]pyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• PubChem CID: 161247904
• Molecular Formula: C117H94F12N32O8
• Molecular Weight: 2304.23 g/mol
• Exact Mass: 2302.77
• IUPAC Name: 9-(7H-cyclopenta[b]pyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• SMILES: CN1CCN(c2ncc(-c3ccc4ncc5c(=O)[nH]c(=O)n(-c6ccc(N7CCNCC7)c(C(F)(F)F)c6)c5c4n3)cn2)CC1.O=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3c[nH]c4ncccc34)nc12.O=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc4c(c3)C=CC4)nc12.O=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc4ccccc4c3)nc12
• InChI: InChI=1S/C30H29F3N10O2.C30H22F3N7O2.C29H22F3N7O2.C28H21F3N8O2/c1-40-10-12-42(13-11-40)28-36-15-18(16-37-28)22-3-4-23-25(38-22)26-20(17-35-23)27(44)39-29(45)43(26)19-2-5-24(21(14-19)30(31,32)33)41-8-6-34-7-9-41;31-30(32,33)21-14-19(5-8-25(21)39-11-9-34-10-12-39)40-27-20(28(41)38-29(40)42)16-36-24-7-6-23(37-26(24)27)18-13-17-3-1-2-4-22(17)35-15-18;30-29(31,32)20-13-18(4-7-24(20)38-10-8-33-9-11-38)39-26-19(27(40)37-28(39)41)15-35-23-6-5-22(36-25(23)26)17-12-16-2-1-3-21(16)34-14-17;29-28(30,31)19-12-15(3-6-22(19)38-10-8-32-9-11-38)39-24-18(26(40)37-27(39)41)14-34-21-5-4-20(36-23(21)24)17-13-35-25-16(17)2-1-7-33-25/h2-5,14-17,34H,6-13H2,1H3,(H,39,44,45);1-8,13-16,34H,9-12H2,(H,38,41,42);1-2,4-7,12-15,33H,3,8-11H2,(H,37,40,41);1-7,12-14,32H,8-11H2,(H,33,35)(H,37,40,41)
• InChIKey: VAWLDVZSRTVYKL-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 470.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 13
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2304.23
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(7H-cyclopenta[b]pyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The IUPAC name of 9-(7H-cyclopenta[b]pyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 161247904) is 9-(7H-cyclopenta[b]pyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

What is the SMILES notation for 9-(7H-cyclopenta[b]pyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The canonical SMILES for 9-(7H-cyclopenta[b]pyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione is CN1CCN(c2ncc(-c3ccc4ncc5c(=O)[nH]c(=O)n(-c6ccc(N7CCNCC7)c(C(F)(F)F)c6)c5c4n3)cn2)CC1.O=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3c[nH]c4ncccc34)nc12.O=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc4c(c3)C=CC4)nc12.O=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc4ccccc4c3)nc12.

What is the InChIKey of 9-(7H-cyclopenta[b]pyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The InChIKey is VAWLDVZSRTVYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N10O2.C30H22F3N7O2.C29H22F3N7O2.C28H21F3N8O2/c1-40-10-12-42(13-11-40)28-36-15-18(16-37-28)22-3-4-23-25(38-22)26-20(17-35-23)27(44)39-29(45)43(26)19-2-5-24(21(14-19)30(31,32)33)41-8-6-34-7-9-41;31-30(32,33)21-14-19(5-8-25(21)39-11-9-34-10-12-39)40-27-20(28(41)38-29(40)42)16-36-24-7-6-23(37-26(24)27)18-13-17-3-1-2-4-22(17)35-15-18;30-29(31,32)20-13-18(4-7-24(20)38-10-8-33-9-11-38)39-26-19(27(40)37-28(39)41)15-35-23-6-5-22(36-25(23)26)17-12-16-2-1-3-21(16)34-14-17;29-28(30,31)19-12-15(3-6-22(19)38-10-8-32-9-11-38)39-24-18(26(40)37-27(39)41)14-34-21-5-4-20(36-23(21)24)17-13-35-25-16(17)2-1-7-33-25/h2-5,14-17,34H,6-13H2,1H3,(H,39,44,45);1-8,13-16,34H,9-12H2,(H,38,41,42);1-2,4-7,12-15,33H,3,8-11H2,(H,37,40,41);1-7,12-14,32H,8-11H2,(H,33,35)(H,37,40,41).

What are the key properties of 9-(7H-cyclopenta[b]pyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

9-(7H-cyclopenta[b]pyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 2304.23 g/mol, XLogP of 13.80, 13 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(7H-cyclopenta[b]pyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 161247904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).