3-(chloroamino)-N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide

C25H24Cl2N6O — CID 118034039

About 3-(chloroamino)-N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide

3-(chloroamino)-N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide (PubChem CID 118034039) has the molecular formula C25H24Cl2N6O and a molecular weight of 495.41 g/mol. Its IUPAC name is 3-(chloroamino)-N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide.

Molecular Properties

• Compound Name: 3-(chloroamino)-N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
• PubChem CID: 118034039
• Molecular Formula: C25H24Cl2N6O
• Molecular Weight: 495.41 g/mol
• Exact Mass: 494.14
• IUPAC Name: 3-(chloroamino)-N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
• SMILES: O=C(NC1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1)c1cccc(NCl)c1
• InChI: InChI=1S/C25H24Cl2N6O/c26-21-14-29-25(32-23(21)20-13-28-22-7-2-1-6-19(20)22)31-17-10-8-16(9-11-17)30-24(34)15-4-3-5-18(12-15)33-27/h1-7,12-14,16-17,28,33H,8-11H2,(H,30,34)(H,29,31,32)
• InChIKey: YXHSLCIPYAFEPY-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 94.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.41
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(chloroamino)-N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide?

The IUPAC name of 3-(chloroamino)-N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide (CID 118034039) is 3-(chloroamino)-N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide.

What is the SMILES notation for 3-(chloroamino)-N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide?

The canonical SMILES for 3-(chloroamino)-N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide is O=C(NC1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1)c1cccc(NCl)c1.

What is the InChIKey of 3-(chloroamino)-N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide?

The InChIKey is YXHSLCIPYAFEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N6O/c26-21-14-29-25(32-23(21)20-13-28-22-7-2-1-6-19(20)22)31-17-10-8-16(9-11-17)30-24(34)15-4-3-5-18(12-15)33-27/h1-7,12-14,16-17,28,33H,8-11H2,(H,30,34)(H,29,31,32).

What are the key properties of 3-(chloroamino)-N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide?

3-(chloroamino)-N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide has a molecular weight of 495.41 g/mol, XLogP of 6.00, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(chloroamino)-N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 118034039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).