1-[4-[8-[2-chloro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[8-[2-chloro-4-(4-fluoropyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-N-ethylpiperidine-1-carboxamide;bis(1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-fluoropropan-1-one)

C144H125Cl5F9N31O12 — CID 159880885

About 1-[4-[8-[2-chloro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[8-[2-chloro-4-(4-fluoropyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-N-ethylpiperidine-1-carboxamide;bis(1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-fluoropropan-1-one)

1-[4-[8-[2-chloro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[8-[2-chloro-4-(4-fluoropyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-N-ethylpiperidine-1-carboxamide;bis(1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-fluoropropan-1-one) (PubChem CID 159880885) has the molecular formula C144H125Cl5F9N31O12 and a molecular weight of 2830.04 g/mol. Its IUPAC name is 1-[4-[8-[2-chloro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[8-[2-chloro-4-(4-fluoropyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-N-ethylpiperidine-1-carboxamide;bis(1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-fluoropropan-1-one).

Molecular Properties

• Compound Name: 1-[4-[8-[2-chloro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[8-[2-chloro-4-(4-fluoropyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-N-ethylpiperidine-1-carboxamide;bis(1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-fluoropropan-1-one)
• PubChem CID: 159880885
• Molecular Formula: C144H125Cl5F9N31O12
• Molecular Weight: 2830.04 g/mol
• Exact Mass: 2825.84
• IUPAC Name: 1-[4-[8-[2-chloro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[8-[2-chloro-4-(4-fluoropyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-N-ethylpiperidine-1-carboxamide;bis(1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-fluoropropan-1-one)
• SMILES: CCNC(=O)N1CCC(n2c(C)nc3cnc4cc(F)c(-c5ccc(Oc6ncccn6)cc5Cl)cc4c32)CC1.Cc1nc(Oc2ccc(-c3cc4c(cc3F)ncc3nc(C)n(C5CCN(C(=O)CO)CC5)c34)c(Cl)c2)ncc1F.Cc1nc2cnc3cc(F)c(-c4ccc(Oc5nccc(F)n5)cc4Cl)cc3c2n1C1CCN(C(=O)CO)CC1.Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4Cl)cc3c2n1C1CCN(C(=O)C(C)F)CC1.Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4Cl)cc3c2n1C1CCN(C(=O)C(C)F)CC1
• InChI: InChI=1S/C29H25ClF2N6O3.2C29H25ClF2N6O2.C29H27ClFN7O2.C28H23ClF2N6O3/c1-15-24(32)12-34-29(35-15)41-18-3-4-19(22(30)9-18)20-10-21-25(11-23(20)31)33-13-26-28(21)38(16(2)36-26)17-5-7-37(8-6-17)27(40)14-39;2*1-16(31)28(39)37-10-6-18(7-11-37)38-17(2)36-26-15-35-25-14-24(32)21(13-22(25)27(26)38)20-5-4-19(12-23(20)30)40-29-33-8-3-9-34-29;1-3-32-29(39)37-11-7-18(8-12-37)38-17(2)36-26-16-35-25-15-24(31)21(14-22(25)27(26)38)20-6-5-19(13-23(20)30)40-28-33-9-4-10-34-28;1-15-34-24-13-33-23-12-22(30)19(18-3-2-17(10-21(18)29)40-28-32-7-4-25(31)35-28)11-20(23)27(24)37(15)16-5-8-36(9-6-16)26(39)14-38/h3-4,9-13,17,39H,5-8,14H2,1-2H3;2*3-5,8-9,12-16,18H,6-7,10-11H2,1-2H3;4-6,9-10,13-16,18H,3,7-8,11-12H2,1-2H3,(H,32,39);2-4,7,10-13,16,38H,5-6,8-9,14H2,1H3
• InChIKey: NTMWCMPXTKZNKO-UHFFFAOYSA-N
• XLogP: 29.98
• TPSA: 482.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 37
• Rotatable Bonds: 25
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2830.04
LogP ≤ 5	29.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-[2-chloro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[8-[2-chloro-4-(4-fluoropyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-N-ethylpiperidine-1-carboxamide;bis(1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-fluoropropan-1-one)?

The IUPAC name of 1-[4-[8-[2-chloro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[8-[2-chloro-4-(4-fluoropyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-N-ethylpiperidine-1-carboxamide;bis(1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-fluoropropan-1-one) (CID 159880885) is 1-[4-[8-[2-chloro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[8-[2-chloro-4-(4-fluoropyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-N-ethylpiperidine-1-carboxamide;bis(1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-fluoropropan-1-one).

What is the SMILES notation for 1-[4-[8-[2-chloro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[8-[2-chloro-4-(4-fluoropyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-N-ethylpiperidine-1-carboxamide;bis(1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-fluoropropan-1-one)?

The canonical SMILES for 1-[4-[8-[2-chloro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[8-[2-chloro-4-(4-fluoropyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-N-ethylpiperidine-1-carboxamide;bis(1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-fluoropropan-1-one) is CCNC(=O)N1CCC(n2c(C)nc3cnc4cc(F)c(-c5ccc(Oc6ncccn6)cc5Cl)cc4c32)CC1.Cc1nc(Oc2ccc(-c3cc4c(cc3F)ncc3nc(C)n(C5CCN(C(=O)CO)CC5)c34)c(Cl)c2)ncc1F.Cc1nc2cnc3cc(F)c(-c4ccc(Oc5nccc(F)n5)cc4Cl)cc3c2n1C1CCN(C(=O)CO)CC1.Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4Cl)cc3c2n1C1CCN(C(=O)C(C)F)CC1.Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4Cl)cc3c2n1C1CCN(C(=O)C(C)F)CC1.

What is the InChIKey of 1-[4-[8-[2-chloro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[8-[2-chloro-4-(4-fluoropyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-N-ethylpiperidine-1-carboxamide;bis(1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-fluoropropan-1-one)?

The InChIKey is NTMWCMPXTKZNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF2N6O3.2C29H25ClF2N6O2.C29H27ClFN7O2.C28H23ClF2N6O3/c1-15-24(32)12-34-29(35-15)41-18-3-4-19(22(30)9-18)20-10-21-25(11-23(20)31)33-13-26-28(21)38(16(2)36-26)17-5-7-37(8-6-17)27(40)14-39;2*1-16(31)28(39)37-10-6-18(7-11-37)38-17(2)36-26-15-35-25-14-24(32)21(13-22(25)27(26)38)20-5-4-19(12-23(20)30)40-29-33-8-3-9-34-29;1-3-32-29(39)37-11-7-18(8-12-37)38-17(2)36-26-16-35-25-15-24(31)21(14-22(25)27(26)38)20-6-5-19(13-23(20)30)40-28-33-9-4-10-34-28;1-15-34-24-13-33-23-12-22(30)19(18-3-2-17(10-21(18)29)40-28-32-7-4-25(31)35-28)11-20(23)27(24)37(15)16-5-8-36(9-6-16)26(39)14-38/h3-4,9-13,17,39H,5-8,14H2,1-2H3;2*3-5,8-9,12-16,18H,6-7,10-11H2,1-2H3;4-6,9-10,13-16,18H,3,7-8,11-12H2,1-2H3,(H,32,39);2-4,7,10-13,16,38H,5-6,8-9,14H2,1H3.

What are the key properties of 1-[4-[8-[2-chloro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[8-[2-chloro-4-(4-fluoropyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-N-ethylpiperidine-1-carboxamide;bis(1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-fluoropropan-1-one)?

1-[4-[8-[2-chloro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[8-[2-chloro-4-(4-fluoropyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-N-ethylpiperidine-1-carboxamide;bis(1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-fluoropropan-1-one) has a molecular weight of 2830.04 g/mol, XLogP of 29.98, 25 rotatable bonds, 3 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-[2-chloro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[8-[2-chloro-4-(4-fluoropyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-N-ethylpiperidine-1-carboxamide;bis(1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-fluoropropan-1-one) is sourced from PubChem (CID 159880885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).