5-chloro-N-[(1R,3R)-3-[2-fluoro-4-(2-methylidenebut-3-enyl)phenoxy]cyclohexyl]-4-(1H-indol-3-yl)pyrimidin-2-amine;(E)-1-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-5-(dimethylamino)pent-3-en-2-one

C91H95Cl3F2N14O5 — CID 159334939

About 5-chloro-N-[(1R,3R)-3-[2-fluoro-4-(2-methylidenebut-3-enyl)phenoxy]cyclohexyl]-4-(1H-indol-3-yl)pyrimidin-2-amine;(E)-1-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-5-(dimethylamino)pent-3-en-2-one

5-chloro-N-[(1R,3R)-3-[2-fluoro-4-(2-methylidenebut-3-enyl)phenoxy]cyclohexyl]-4-(1H-indol-3-yl)pyrimidin-2-amine;(E)-1-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-5-(dimethylamino)pent-3-en-2-one (PubChem CID 159334939) has the molecular formula C91H95Cl3F2N14O5 and a molecular weight of 1609.21 g/mol. Its IUPAC name is 5-chloro-N-[(1R,3R)-3-[2-fluoro-4-(2-methylidenebut-3-enyl)phenoxy]cyclohexyl]-4-(1H-indol-3-yl)pyrimidin-2-amine;(E)-1-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-5-(dimethylamino)pent-3-en-2-one.

Molecular Properties

• Compound Name: 5-chloro-N-[(1R,3R)-3-[2-fluoro-4-(2-methylidenebut-3-enyl)phenoxy]cyclohexyl]-4-(1H-indol-3-yl)pyrimidin-2-amine;(E)-1-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-5-(dimethylamino)pent-3-en-2-one
• PubChem CID: 159334939
• Molecular Formula: C91H95Cl3F2N14O5
• Molecular Weight: 1609.21 g/mol
• Exact Mass: 1606.66
• IUPAC Name: 5-chloro-N-[(1R,3R)-3-[2-fluoro-4-(2-methylidenebut-3-enyl)phenoxy]cyclohexyl]-4-(1H-indol-3-yl)pyrimidin-2-amine;(E)-1-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-5-(dimethylamino)pent-3-en-2-one
• SMILES: C=CC(=C)Cc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)c1.CN(C)C/C=C/C(=O)Cc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)c1.CN(C)C/C=C/C(=O)Cc1ccc(O[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
• InChI: InChI=1S/C31H33ClFN5O2.C31H34ClN5O2.C29H28ClFN4O/c1-38(2)14-6-8-22(39)15-20-12-13-29(27(33)16-20)40-23-9-5-7-21(17-23)36-31-35-19-26(32)30(37-31)25-18-34-28-11-4-3-10-24(25)28;1-37(2)16-6-8-23(38)17-21-12-14-24(15-13-21)39-25-9-5-7-22(18-25)35-31-34-20-28(32)30(36-31)27-19-33-29-11-4-3-10-26(27)29;1-3-18(2)13-19-11-12-27(25(31)14-19)36-21-8-6-7-20(15-21)34-29-33-17-24(30)28(35-29)23-16-32-26-10-5-4-9-22(23)26/h3-4,6,8,10-13,16,18-19,21,23,34H,5,7,9,14-15,17H2,1-2H3,(H,35,36,37);3-4,6,8,10-15,19-20,22,25,33H,5,7,9,16-18H2,1-2H3,(H,34,35,36);3-5,9-12,14,16-17,20-21,32H,1-2,6-8,13,15H2,(H,33,34,35)/b2*8-6+;/t21-,23-;22-,25+;20-,21-/m111/s1
• InChIKey: LFKJXMCMBLTHRO-UQZIZYGDSA-N
• XLogP: 20.26
• TPSA: 229.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1609.21
LogP ≤ 5	20.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1R,3R)-3-[2-fluoro-4-(2-methylidenebut-3-enyl)phenoxy]cyclohexyl]-4-(1H-indol-3-yl)pyrimidin-2-amine;(E)-1-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-5-(dimethylamino)pent-3-en-2-one?

The IUPAC name of 5-chloro-N-[(1R,3R)-3-[2-fluoro-4-(2-methylidenebut-3-enyl)phenoxy]cyclohexyl]-4-(1H-indol-3-yl)pyrimidin-2-amine;(E)-1-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-5-(dimethylamino)pent-3-en-2-one (CID 159334939) is 5-chloro-N-[(1R,3R)-3-[2-fluoro-4-(2-methylidenebut-3-enyl)phenoxy]cyclohexyl]-4-(1H-indol-3-yl)pyrimidin-2-amine;(E)-1-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-5-(dimethylamino)pent-3-en-2-one.

What is the SMILES notation for 5-chloro-N-[(1R,3R)-3-[2-fluoro-4-(2-methylidenebut-3-enyl)phenoxy]cyclohexyl]-4-(1H-indol-3-yl)pyrimidin-2-amine;(E)-1-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-5-(dimethylamino)pent-3-en-2-one?

The canonical SMILES for 5-chloro-N-[(1R,3R)-3-[2-fluoro-4-(2-methylidenebut-3-enyl)phenoxy]cyclohexyl]-4-(1H-indol-3-yl)pyrimidin-2-amine;(E)-1-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-5-(dimethylamino)pent-3-en-2-one is C=CC(=C)Cc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)c1.CN(C)C/C=C/C(=O)Cc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)c1.CN(C)C/C=C/C(=O)Cc1ccc(O[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.

What is the InChIKey of 5-chloro-N-[(1R,3R)-3-[2-fluoro-4-(2-methylidenebut-3-enyl)phenoxy]cyclohexyl]-4-(1H-indol-3-yl)pyrimidin-2-amine;(E)-1-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-5-(dimethylamino)pent-3-en-2-one?

The InChIKey is LFKJXMCMBLTHRO-UQZIZYGDSA-N. The full InChI is InChI=1S/C31H33ClFN5O2.C31H34ClN5O2.C29H28ClFN4O/c1-38(2)14-6-8-22(39)15-20-12-13-29(27(33)16-20)40-23-9-5-7-21(17-23)36-31-35-19-26(32)30(37-31)25-18-34-28-11-4-3-10-24(25)28;1-37(2)16-6-8-23(38)17-21-12-14-24(15-13-21)39-25-9-5-7-22(18-25)35-31-34-20-28(32)30(36-31)27-19-33-29-11-4-3-10-26(27)29;1-3-18(2)13-19-11-12-27(25(31)14-19)36-21-8-6-7-20(15-21)34-29-33-17-24(30)28(35-29)23-16-32-26-10-5-4-9-22(23)26/h3-4,6,8,10-13,16,18-19,21,23,34H,5,7,9,14-15,17H2,1-2H3,(H,35,36,37);3-4,6,8,10-15,19-20,22,25,33H,5,7,9,16-18H2,1-2H3,(H,34,35,36);3-5,9-12,14,16-17,20-21,32H,1-2,6-8,13,15H2,(H,33,34,35)/b2*8-6+;/t21-,23-;22-,25+;20-,21-/m111/s1.

What are the key properties of 5-chloro-N-[(1R,3R)-3-[2-fluoro-4-(2-methylidenebut-3-enyl)phenoxy]cyclohexyl]-4-(1H-indol-3-yl)pyrimidin-2-amine;(E)-1-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-5-(dimethylamino)pent-3-en-2-one?

5-chloro-N-[(1R,3R)-3-[2-fluoro-4-(2-methylidenebut-3-enyl)phenoxy]cyclohexyl]-4-(1H-indol-3-yl)pyrimidin-2-amine;(E)-1-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-5-(dimethylamino)pent-3-en-2-one has a molecular weight of 1609.21 g/mol, XLogP of 20.26, 28 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(1R,3R)-3-[2-fluoro-4-(2-methylidenebut-3-enyl)phenoxy]cyclohexyl]-4-(1H-indol-3-yl)pyrimidin-2-amine;(E)-1-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-3-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-5-(dimethylamino)pent-3-en-2-one is sourced from PubChem (CID 159334939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).