(E)-1-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one

C28H36ClN7O — CID 135255405

IUPAC(E)-1-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CC(N(C)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C1
InChIInChI=1S/C28H36ClN7O/c1-34(2)13-7-12-26(37)36-17-21(18-36)35(3)20-9-6-8-19(14-20)32-28-31-16-24(29)27(33-28)23-15-30-25-11-5-4-10-22(23)25/h4-5,7,10-12,15-16,19-21,30H,6,8-9,13-14,17-18H2,1-3H3,(H,31,32,33)/b12-7+/t19-,20+/m1/s1
InChIKeyIYNMDPVKDIZENJ-JTPPTGOJSA-N
MW522.10 g/mol
LogP4.26
Rot. Bonds8

About (E)-1-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 135255405) has the molecular formula C28H36ClN7O and a molecular weight of 522.10 g/mol. Its IUPAC name is (E)-1-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID135255405
Molecular FormulaC28H36ClN7O
Molecular Weight522.10 g/mol
Exact Mass521.27
IUPAC Name(E)-1-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CC(N(C)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C1
InChIInChI=1S/C28H36ClN7O/c1-34(2)13-7-12-26(37)36-17-21(18-36)35(3)20-9-6-8-19(14-20)32-28-31-16-24(29)27(33-28)23-15-30-25-11-5-4-10-22(23)25/h4-5,7,10-12,15-16,19-21,30H,6,8-9,13-14,17-18H2,1-3H3,(H,31,32,33)/b12-7+/t19-,20+/m1/s1
InChIKeyIYNMDPVKDIZENJ-JTPPTGOJSA-N
XLogP4.26
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.10
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 135255405) is (E)-1-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CC(N(C)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C1.
What is the InChIKey of (E)-1-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is IYNMDPVKDIZENJ-JTPPTGOJSA-N. The full InChI is InChI=1S/C28H36ClN7O/c1-34(2)13-7-12-26(37)36-17-21(18-36)35(3)20-9-6-8-19(14-20)32-28-31-16-24(29)27(33-28)23-15-30-25-11-5-4-10-22(23)25/h4-5,7,10-12,15-16,19-21,30H,6,8-9,13-14,17-18H2,1-3H3,(H,31,32,33)/b12-7+/t19-,20+/m1/s1.
What are the key properties of (E)-1-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 522.10 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 135255405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).