4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one

C104H138ClF9N24O7 — CID 167614441

About 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one

4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one (PubChem CID 167614441) has the molecular formula C104H138ClF9N24O7 and a molecular weight of 2042.84 g/mol. Its IUPAC name is 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one.

Molecular Properties

• Compound Name: 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
• PubChem CID: 167614441
• Molecular Formula: C104H138ClF9N24O7
• Molecular Weight: 2042.84 g/mol
• Exact Mass: 2041.07
• IUPAC Name: 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
• SMILES: CN1CCN(c2ccc(Nc3cc(NCCCN4CCCCC4=O)c(C(F)(F)F)cn3)cc2)CC1.CN1CCN(c2ccc(Nc3cc(NCCCN4CCCOC4=O)c(C(F)(F)F)cn3)cc2)CC1.CN1CCN(c2ccc(Nc3cc(NCCCN4CCOCCC4=O)c(C(F)(F)F)cn3)c(C3CC3)c2)CC1.CN1CCN(c2ccc(Nc3cc(NCCCN4CCOCCC4=O)c(Cl)cn3)c(C3CC3)c2)CC1
• InChI: InChI=1S/C28H37F3N6O2.C27H37ClN6O2.C25H33F3N6O.C24H31F3N6O2/c1-35-10-12-36(13-11-35)21-5-6-24(22(17-21)20-3-4-20)34-26-18-25(23(19-33-26)28(29,30)31)32-8-2-9-37-14-16-39-15-7-27(37)38;1-32-10-12-33(13-11-32)21-5-6-24(22(17-21)20-3-4-20)31-26-18-25(23(28)19-30-26)29-8-2-9-34-14-16-36-15-7-27(34)35;1-32-13-15-33(16-14-32)20-8-6-19(7-9-20)31-23-17-22(21(18-30-23)25(26,27)28)29-10-4-12-34-11-3-2-5-24(34)35;1-31-11-13-32(14-12-31)19-6-4-18(5-7-19)30-22-16-21(20(17-29-22)24(25,26)27)28-8-2-9-33-10-3-15-35-23(33)34/h5-6,17-20H,2-4,7-16H2,1H3,(H2,32,33,34);5-6,17-20H,2-4,7-16H2,1H3,(H2,29,30,31);6-9,17-18H,2-5,10-16H2,1H3,(H2,29,30,31);4-7,16-17H,2-3,8-15H2,1H3,(H2,28,29,30)
• InChIKey: LNPWFLQBTHRGDP-UHFFFAOYSA-N
• XLogP: 17.33
• TPSA: 282.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 34
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2042.84
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?

The IUPAC name of 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one (CID 167614441) is 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one.

What is the SMILES notation for 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?

The canonical SMILES for 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one is CN1CCN(c2ccc(Nc3cc(NCCCN4CCCCC4=O)c(C(F)(F)F)cn3)cc2)CC1.CN1CCN(c2ccc(Nc3cc(NCCCN4CCCOC4=O)c(C(F)(F)F)cn3)cc2)CC1.CN1CCN(c2ccc(Nc3cc(NCCCN4CCOCCC4=O)c(C(F)(F)F)cn3)c(C3CC3)c2)CC1.CN1CCN(c2ccc(Nc3cc(NCCCN4CCOCCC4=O)c(Cl)cn3)c(C3CC3)c2)CC1.

What is the InChIKey of 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?

The InChIKey is LNPWFLQBTHRGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N6O2.C27H37ClN6O2.C25H33F3N6O.C24H31F3N6O2/c1-35-10-12-36(13-11-35)21-5-6-24(22(17-21)20-3-4-20)34-26-18-25(23(19-33-26)28(29,30)31)32-8-2-9-37-14-16-39-15-7-27(37)38;1-32-10-12-33(13-11-32)21-5-6-24(22(17-21)20-3-4-20)31-26-18-25(23(28)19-30-26)29-8-2-9-34-14-16-36-15-7-27(34)35;1-32-13-15-33(16-14-32)20-8-6-19(7-9-20)31-23-17-22(21(18-30-23)25(26,27)28)29-10-4-12-34-11-3-2-5-24(34)35;1-31-11-13-32(14-12-31)19-6-4-18(5-7-19)30-22-16-21(20(17-29-22)24(25,26)27)28-8-2-9-33-10-3-15-35-23(33)34/h5-6,17-20H,2-4,7-16H2,1H3,(H2,32,33,34);5-6,17-20H,2-4,7-16H2,1H3,(H2,29,30,31);6-9,17-18H,2-5,10-16H2,1H3,(H2,29,30,31);4-7,16-17H,2-3,8-15H2,1H3,(H2,28,29,30).

What are the key properties of 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?

4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one has a molecular weight of 2042.84 g/mol, XLogP of 17.33, 34 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one is sourced from PubChem (CID 167614441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).