3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(5-chloro-2-[[4-[(2S)-4-[3-chloro-5-[[2-(2-hydroxyethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide);bis(3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione)

C152H183Cl8F5N32O16 — CID 159229698

About 3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(5-chloro-2-[[4-[(2S)-4-[3-chloro-5-[[2-(2-hydroxyethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide);bis(3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione)

3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(5-chloro-2-[[4-[(2S)-4-[3-chloro-5-[[2-(2-hydroxyethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide);bis(3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione) (PubChem CID 159229698) has the molecular formula C152H183Cl8F5N32O16 and a molecular weight of 3092.96 g/mol. Its IUPAC name is 3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(5-chloro-2-[[4-[(2S)-4-[3-chloro-5-[[2-(2-hydroxyethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide);bis(3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione).

Molecular Properties

• Compound Name: 3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(5-chloro-2-[[4-[(2S)-4-[3-chloro-5-[[2-(2-hydroxyethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide);bis(3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione)
• PubChem CID: 159229698
• Molecular Formula: C152H183Cl8F5N32O16
• Molecular Weight: 3092.96 g/mol
• Exact Mass: 3087.19
• IUPAC Name: 3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(5-chloro-2-[[4-[(2S)-4-[3-chloro-5-[[2-(2-hydroxyethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide);bis(3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione)
• SMILES: CC[C@H]1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)F)cc2)CC1.CC[C@H]1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)F)cc2)CC1.CC[C@H]1CN(c2ncc(Nc3c(NCCO)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2C(N)=O)CC1.CC[C@H]1CN(c2ncc(Nc3c(NCCO)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2C(N)=O)CC1
• InChI: InChI=1S/2C31H37ClF2N6O3.C30H35Cl2FN6O2.2C30H37Cl2N7O4/c2*1-2-22-18-39(30-25(32)15-21(16-35-30)37-27-26(28(41)29(27)42)36-20-5-6-20)13-14-40(22)23-9-11-38(12-10-23)17-19-3-7-24(8-4-19)43-31(33)34;1-2-22-17-38(11-12-39(22)23-7-9-37(10-8-23)16-18-3-4-19(31)13-25(18)33)30-24(32)14-21(15-34-30)36-27-26(28(40)29(27)41)35-20-5-6-20;2*1-2-21-17-38(30-24(32)14-20(15-35-30)36-26-25(34-7-12-40)27(41)28(26)42)10-11-39(21)22-5-8-37(9-6-22)16-18-3-4-19(31)13-23(18)29(33)43/h2*3-4,7-8,15-16,20,22-23,31,36-37H,2,5-6,9-14,17-18H2,1H3;3-4,13-15,20,22-23,35-36H,2,5-12,16-17H2,1H3;2*3-4,13-15,21-22,34,36,40H,2,5-12,16-17H2,1H3,(H2,33,43)/t3*22-;2*21-/m00000/s1
• InChIKey: KSSXSIOXPHZVMH-PSKAACSUSA-N
• XLogP: 20.23
• TPSA: 549.15 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 46
• Rotatable Bonds: 53
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3092.96
LogP ≤ 5	20.23
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(5-chloro-2-[[4-[(2S)-4-[3-chloro-5-[[2-(2-hydroxyethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide);bis(3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione)?

The IUPAC name of 3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(5-chloro-2-[[4-[(2S)-4-[3-chloro-5-[[2-(2-hydroxyethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide);bis(3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione) (CID 159229698) is 3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(5-chloro-2-[[4-[(2S)-4-[3-chloro-5-[[2-(2-hydroxyethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide);bis(3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione).

What is the SMILES notation for 3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(5-chloro-2-[[4-[(2S)-4-[3-chloro-5-[[2-(2-hydroxyethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide);bis(3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione)?

The canonical SMILES for 3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(5-chloro-2-[[4-[(2S)-4-[3-chloro-5-[[2-(2-hydroxyethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide);bis(3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione) is CC[C@H]1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)F)cc2)CC1.CC[C@H]1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)F)cc2)CC1.CC[C@H]1CN(c2ncc(Nc3c(NCCO)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2C(N)=O)CC1.CC[C@H]1CN(c2ncc(Nc3c(NCCO)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2C(N)=O)CC1.

What is the InChIKey of 3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(5-chloro-2-[[4-[(2S)-4-[3-chloro-5-[[2-(2-hydroxyethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide);bis(3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione)?

The InChIKey is KSSXSIOXPHZVMH-PSKAACSUSA-N. The full InChI is InChI=1S/2C31H37ClF2N6O3.C30H35Cl2FN6O2.2C30H37Cl2N7O4/c2*1-2-22-18-39(30-25(32)15-21(16-35-30)37-27-26(28(41)29(27)42)36-20-5-6-20)13-14-40(22)23-9-11-38(12-10-23)17-19-3-7-24(8-4-19)43-31(33)34;1-2-22-17-38(11-12-39(22)23-7-9-37(10-8-23)16-18-3-4-19(31)13-25(18)33)30-24(32)14-21(15-34-30)36-27-26(28(40)29(27)41)35-20-5-6-20;2*1-2-21-17-38(30-24(32)14-20(15-35-30)36-26-25(34-7-12-40)27(41)28(26)42)10-11-39(21)22-5-8-37(9-6-22)16-18-3-4-19(31)13-23(18)29(33)43/h2*3-4,7-8,15-16,20,22-23,31,36-37H,2,5-6,9-14,17-18H2,1H3;3-4,13-15,20,22-23,35-36H,2,5-12,16-17H2,1H3;2*3-4,13-15,21-22,34,36,40H,2,5-12,16-17H2,1H3,(H2,33,43)/t3*22-;2*21-/m00000/s1.

What are the key properties of 3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(5-chloro-2-[[4-[(2S)-4-[3-chloro-5-[[2-(2-hydroxyethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide);bis(3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione)?

3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(5-chloro-2-[[4-[(2S)-4-[3-chloro-5-[[2-(2-hydroxyethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide);bis(3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione) has a molecular weight of 3092.96 g/mol, XLogP of 20.23, 53 rotatable bonds, 14 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(5-chloro-2-[[4-[(2S)-4-[3-chloro-5-[[2-(2-hydroxyethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide);bis(3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione) is sourced from PubChem (CID 159229698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).