3-[4-[3-[4-[4-[4-[[5-chloro-4-[(3-propan-2-ylsulfonyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione

C46H59ClN10O5S — CID 171094148

About 3-[4-[3-[4-[4-[4-[[5-chloro-4-[(3-propan-2-ylsulfonyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione

3-[4-[3-[4-[4-[4-[[5-chloro-4-[(3-propan-2-ylsulfonyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 171094148) has the molecular formula C46H59ClN10O5S and a molecular weight of 899.56 g/mol. Its IUPAC name is 3-[4-[3-[4-[4-[4-[[5-chloro-4-[(3-propan-2-ylsulfonyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[4-[4-[[5-chloro-4-[(3-propan-2-ylsulfonyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 171094148
• Molecular Formula: C46H59ClN10O5S
• Molecular Weight: 899.56 g/mol
• Exact Mass: 898.41
• IUPAC Name: 3-[4-[3-[4-[4-[4-[[5-chloro-4-[(3-propan-2-ylsulfonyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ncccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C2CCN(C3CN(c4ccc(NC5CCC(=O)NC5=O)cc4)C3)CC2)CC1
• InChI: InChI=1S/C46H59ClN10O5S/c1-28(2)62-40-24-36(30(5)23-39(40)51-46-49-25-37(47)43(54-46)53-44-41(7-6-18-48-44)63(60,61)29(3)4)31-14-19-55(20-15-31)34-16-21-56(22-17-34)35-26-57(27-35)33-10-8-32(9-11-33)50-38-12-13-42(58)52-45(38)59/h6-11,18,23-25,28-29,31,34-35,38,50H,12-17,19-22,26-27H2,1-5H3,(H,52,58,59)(H2,48,49,51,53,54)
• InChIKey: ODDLUMNYLDULGN-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 174.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.56
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[4-[4-[[5-chloro-4-[(3-propan-2-ylsulfonyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[4-[4-[4-[[5-chloro-4-[(3-propan-2-ylsulfonyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione (CID 171094148) is 3-[4-[3-[4-[4-[4-[[5-chloro-4-[(3-propan-2-ylsulfonyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[4-[4-[4-[[5-chloro-4-[(3-propan-2-ylsulfonyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[4-[4-[4-[[5-chloro-4-[(3-propan-2-ylsulfonyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione is Cc1cc(Nc2ncc(Cl)c(Nc3ncccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C2CCN(C3CN(c4ccc(NC5CCC(=O)NC5=O)cc4)C3)CC2)CC1.

What is the InChIKey of 3-[4-[3-[4-[4-[4-[[5-chloro-4-[(3-propan-2-ylsulfonyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione?

The InChIKey is ODDLUMNYLDULGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59ClN10O5S/c1-28(2)62-40-24-36(30(5)23-39(40)51-46-49-25-37(47)43(54-46)53-44-41(7-6-18-48-44)63(60,61)29(3)4)31-14-19-55(20-15-31)34-16-21-56(22-17-34)35-26-57(27-35)33-10-8-32(9-11-33)50-38-12-13-42(58)52-45(38)59/h6-11,18,23-25,28-29,31,34-35,38,50H,12-17,19-22,26-27H2,1-5H3,(H,52,58,59)(H2,48,49,51,53,54).

What are the key properties of 3-[4-[3-[4-[4-[4-[[5-chloro-4-[(3-propan-2-ylsulfonyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione?

3-[4-[3-[4-[4-[4-[[5-chloro-4-[(3-propan-2-ylsulfonyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 899.56 g/mol, XLogP of 7.04, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[4-[4-[[5-chloro-4-[(3-propan-2-ylsulfonyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 171094148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).