2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-(3-chloro-2-fluoroanilino)-2-oxoethyl]-N-propan-2-ylacetamide

C27H26ClFN6O3 — CID 130300078

About 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-(3-chloro-2-fluoroanilino)-2-oxoethyl]-N-propan-2-ylacetamide

2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-(3-chloro-2-fluoroanilino)-2-oxoethyl]-N-propan-2-ylacetamide (PubChem CID 130300078) has the molecular formula C27H26ClFN6O3 and a molecular weight of 537.00 g/mol. Its IUPAC name is 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-(3-chloro-2-fluoroanilino)-2-oxoethyl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-(3-chloro-2-fluoroanilino)-2-oxoethyl]-N-propan-2-ylacetamide
• PubChem CID: 130300078
• Molecular Formula: C27H26ClFN6O3
• Molecular Weight: 537.00 g/mol
• Exact Mass: 536.17
• IUPAC Name: 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-(3-chloro-2-fluoroanilino)-2-oxoethyl]-N-propan-2-ylacetamide
• SMILES: CC(=O)c1cn(CC(=O)N(CC(=O)Nc2cccc(Cl)c2F)C(C)C)c2ccc(Nc3cncnc3)cc12
• InChI: InChI=1S/C27H26ClFN6O3/c1-16(2)35(13-25(37)33-23-6-4-5-22(28)27(23)29)26(38)14-34-12-21(17(3)36)20-9-18(7-8-24(20)34)32-19-10-30-15-31-11-19/h4-12,15-16,32H,13-14H2,1-3H3,(H,33,37)
• InChIKey: UJYIOALTHQYUGA-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.00
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-(3-chloro-2-fluoroanilino)-2-oxoethyl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-(3-chloro-2-fluoroanilino)-2-oxoethyl]-N-propan-2-ylacetamide (CID 130300078) is 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-(3-chloro-2-fluoroanilino)-2-oxoethyl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-(3-chloro-2-fluoroanilino)-2-oxoethyl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-(3-chloro-2-fluoroanilino)-2-oxoethyl]-N-propan-2-ylacetamide is CC(=O)c1cn(CC(=O)N(CC(=O)Nc2cccc(Cl)c2F)C(C)C)c2ccc(Nc3cncnc3)cc12.

What is the InChIKey of 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-(3-chloro-2-fluoroanilino)-2-oxoethyl]-N-propan-2-ylacetamide?

The InChIKey is UJYIOALTHQYUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O3/c1-16(2)35(13-25(37)33-23-6-4-5-22(28)27(23)29)26(38)14-34-12-21(17(3)36)20-9-18(7-8-24(20)34)32-19-10-30-15-31-11-19/h4-12,15-16,32H,13-14H2,1-3H3,(H,33,37).

What are the key properties of 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-(3-chloro-2-fluoroanilino)-2-oxoethyl]-N-propan-2-ylacetamide?

2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-(3-chloro-2-fluoroanilino)-2-oxoethyl]-N-propan-2-ylacetamide has a molecular weight of 537.00 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-(3-chloro-2-fluoroanilino)-2-oxoethyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 130300078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).