1-[4-[4-[3-[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]azetidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

C45H57ClN10O5S — CID 171094032

About 1-[4-[4-[3-[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]azetidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

1-[4-[4-[3-[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]azetidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 171094032) has the molecular formula C45H57ClN10O5S and a molecular weight of 885.54 g/mol. Its IUPAC name is 1-[4-[4-[3-[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]azetidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[4-[3-[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]azetidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 171094032
• Molecular Formula: C45H57ClN10O5S
• Molecular Weight: 885.54 g/mol
• Exact Mass: 884.39
• IUPAC Name: 1-[4-[4-[3-[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]azetidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ncccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C2CN(C3CCN(c4ccc(N5CCC(=O)NC5=O)cc4)CC3)C2)CC1
• InChI: InChI=1S/C45H57ClN10O5S/c1-28(2)61-39-24-36(30(5)23-38(39)49-44-48-25-37(46)42(52-44)51-43-40(7-6-17-47-43)62(59,60)29(3)4)31-12-18-54(19-13-31)35-26-55(27-35)33-14-20-53(21-15-33)32-8-10-34(11-9-32)56-22-16-41(57)50-45(56)58/h6-11,17,23-25,28-29,31,33,35H,12-16,18-22,26-27H2,1-5H3,(H,50,57,58)(H2,47,48,49,51,52)
• InChIKey: XFXUNGXGOWWPCL-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 165.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.54
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-[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]azetidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[4-[4-[3-[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]azetidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (CID 171094032) is 1-[4-[4-[3-[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]azetidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[4-[4-[3-[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]azetidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[4-[4-[3-[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]azetidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is Cc1cc(Nc2ncc(Cl)c(Nc3ncccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C2CN(C3CCN(c4ccc(N5CCC(=O)NC5=O)cc4)CC3)C2)CC1.

What is the InChIKey of 1-[4-[4-[3-[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]azetidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The InChIKey is XFXUNGXGOWWPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57ClN10O5S/c1-28(2)61-39-24-36(30(5)23-38(39)49-44-48-25-37(46)42(52-44)51-43-40(7-6-17-47-43)62(59,60)29(3)4)31-12-18-54(19-13-31)35-26-55(27-35)33-14-20-53(21-15-33)32-8-10-34(11-9-32)56-22-16-41(57)50-45(56)58/h6-11,17,23-25,28-29,31,33,35H,12-16,18-22,26-27H2,1-5H3,(H,50,57,58)(H2,47,48,49,51,52).

What are the key properties of 1-[4-[4-[3-[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]azetidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

1-[4-[4-[3-[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]azetidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 885.54 g/mol, XLogP of 7.27, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-[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]azetidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171094032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).