5-[[4-[1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one

C46H59ClFN9O4S — CID 175906478

About 5-[[4-[1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one

5-[[4-[1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one (PubChem CID 175906478) has the molecular formula C46H59ClFN9O4S and a molecular weight of 888.56 g/mol. Its IUPAC name is 5-[[4-[1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[[4-[1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one
• PubChem CID: 175906478
• Molecular Formula: C46H59ClFN9O4S
• Molecular Weight: 888.56 g/mol
• Exact Mass: 887.41
• IUPAC Name: 5-[[4-[1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1N1CCC(N2CCN(Cc3cc4c(cc3F)C(=O)N(C3CCCNC3)C4)CC2)CC1
• InChI: InChI=1S/C46H59ClFN9O4S/c1-29(2)61-42-24-41(31(5)21-40(42)52-46-50-26-37(47)44(53-46)51-39-10-6-7-11-43(39)62(59,60)30(3)4)56-15-12-34(13-16-56)55-19-17-54(18-20-55)27-33-22-32-28-57(35-9-8-14-49-25-35)45(58)36(32)23-38(33)48/h6-7,10-11,21-24,26,29-30,34-35,49H,8-9,12-20,25,27-28H2,1-5H3,(H2,50,51,52,53)
• InChIKey: OHYWTPIOSOASHP-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 135.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.56
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one?

The IUPAC name of 5-[[4-[1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one (CID 175906478) is 5-[[4-[1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one.

What is the SMILES notation for 5-[[4-[1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one?

The canonical SMILES for 5-[[4-[1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1N1CCC(N2CCN(Cc3cc4c(cc3F)C(=O)N(C3CCCNC3)C4)CC2)CC1.

What is the InChIKey of 5-[[4-[1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one?

The InChIKey is OHYWTPIOSOASHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59ClFN9O4S/c1-29(2)61-42-24-41(31(5)21-40(42)52-46-50-26-37(47)44(53-46)51-39-10-6-7-11-43(39)62(59,60)30(3)4)56-15-12-34(13-16-56)55-19-17-54(18-20-55)27-33-22-32-28-57(35-9-8-14-49-25-35)45(58)36(32)23-38(33)48/h6-7,10-11,21-24,26,29-30,34-35,49H,8-9,12-20,25,27-28H2,1-5H3,(H2,50,51,52,53).

What are the key properties of 5-[[4-[1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one?

5-[[4-[1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one has a molecular weight of 888.56 g/mol, XLogP of 7.53, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 175906478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).