4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide;oxamic acid

C54H54Cl2N14O7 — CID 158630954

About 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide;oxamic acid

4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide;oxamic acid (PubChem CID 158630954) has the molecular formula C54H54Cl2N14O7 and a molecular weight of 1082.02 g/mol. Its IUPAC name is 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide;oxamic acid.

Molecular Properties

• Compound Name: 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide;oxamic acid
• PubChem CID: 158630954
• Molecular Formula: C54H54Cl2N14O7
• Molecular Weight: 1082.02 g/mol
• Exact Mass: 1080.37
• IUPAC Name: 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide;oxamic acid
• SMILES: NC(=O)C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.NC(=O)C(=O)O.Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
• InChI: InChI=1S/C27H26ClN7O3.C25H25ClN6O.C2H3NO3/c28-21-14-31-27(35-23(21)20-13-30-22-7-2-1-6-19(20)22)34-18-5-3-4-17(12-18)33-25(37)15-8-10-16(11-9-15)32-26(38)24(29)36;26-21-14-29-25(32-23(21)20-13-28-22-7-2-1-6-19(20)22)31-18-5-3-4-17(12-18)30-24(33)15-8-10-16(27)11-9-15;3-1(4)2(5)6/h1-2,6-11,13-14,17-18,30H,3-5,12H2,(H2,29,36)(H,32,38)(H,33,37)(H,31,34,35);1-2,6-11,13-14,17-18,28H,3-5,12,27H2,(H,30,33)(H,29,31,32);(H2,3,4)(H,5,6)/t2*17-,18+;/m00./s1
• InChIKey: HZELXYIZCWYODW-LKKSXLMASA-N
• XLogP: 7.43
• TPSA: 344.00 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1082.02
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide;oxamic acid?

The IUPAC name of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide;oxamic acid (CID 158630954) is 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide;oxamic acid.

What is the SMILES notation for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide;oxamic acid?

The canonical SMILES for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide;oxamic acid is NC(=O)C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.NC(=O)C(=O)O.Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.

What is the InChIKey of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide;oxamic acid?

The InChIKey is HZELXYIZCWYODW-LKKSXLMASA-N. The full InChI is InChI=1S/C27H26ClN7O3.C25H25ClN6O.C2H3NO3/c28-21-14-31-27(35-23(21)20-13-30-22-7-2-1-6-19(20)22)34-18-5-3-4-17(12-18)33-25(37)15-8-10-16(11-9-15)32-26(38)24(29)36;26-21-14-29-25(32-23(21)20-13-28-22-7-2-1-6-19(20)22)31-18-5-3-4-17(12-18)30-24(33)15-8-10-16(27)11-9-15;3-1(4)2(5)6/h1-2,6-11,13-14,17-18,30H,3-5,12H2,(H2,29,36)(H,32,38)(H,33,37)(H,31,34,35);1-2,6-11,13-14,17-18,28H,3-5,12,27H2,(H,30,33)(H,29,31,32);(H2,3,4)(H,5,6)/t2*17-,18+;/m00./s1.

What are the key properties of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide;oxamic acid?

4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide;oxamic acid has a molecular weight of 1082.02 g/mol, XLogP of 7.43, 11 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide;oxamic acid is sourced from PubChem (CID 158630954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).