5-chloro-N-[(1S)-1-[5-[6-(1-fluoroethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide

C21H21ClFN7O3 — CID 137249496

About 5-chloro-N-[(1S)-1-[5-[6-(1-fluoroethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide

5-chloro-N-[(1S)-1-[5-[6-(1-fluoroethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide (PubChem CID 137249496) has the molecular formula C21H21ClFN7O3 and a molecular weight of 473.90 g/mol. Its IUPAC name is 5-chloro-N-[(1S)-1-[5-[6-(1-fluoroethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(1S)-1-[5-[6-(1-fluoroethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide
• PubChem CID: 137249496
• Molecular Formula: C21H21ClFN7O3
• Molecular Weight: 473.90 g/mol
• Exact Mass: 473.14
• IUPAC Name: 5-chloro-N-[(1S)-1-[5-[6-(1-fluoroethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide
• SMILES: CC(F)c1ccc2nc(-c3cc([C@H](C)NC(=O)c4ncnc(NCCO)c4Cl)no3)[nH]c2c1
• InChI: InChI=1S/C21H21ClFN7O3/c1-10(23)12-3-4-13-15(7-12)29-19(28-13)16-8-14(30-33-16)11(2)27-21(32)18-17(22)20(24-5-6-31)26-9-25-18/h3-4,7-11,31H,5-6H2,1-2H3,(H,27,32)(H,28,29)(H,24,25,26)/t10?,11-/m0/s1
• InChIKey: RQQAWRAKOPTRJC-DTIOYNMSSA-N
• XLogP: 3.59
• TPSA: 141.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.90
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S)-1-[5-[6-(1-fluoroethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide?

The IUPAC name of 5-chloro-N-[(1S)-1-[5-[6-(1-fluoroethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide (CID 137249496) is 5-chloro-N-[(1S)-1-[5-[6-(1-fluoroethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide.

What is the SMILES notation for 5-chloro-N-[(1S)-1-[5-[6-(1-fluoroethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide?

The canonical SMILES for 5-chloro-N-[(1S)-1-[5-[6-(1-fluoroethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide is CC(F)c1ccc2nc(-c3cc([C@H](C)NC(=O)c4ncnc(NCCO)c4Cl)no3)[nH]c2c1.

What is the InChIKey of 5-chloro-N-[(1S)-1-[5-[6-(1-fluoroethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide?

The InChIKey is RQQAWRAKOPTRJC-DTIOYNMSSA-N. The full InChI is InChI=1S/C21H21ClFN7O3/c1-10(23)12-3-4-13-15(7-12)29-19(28-13)16-8-14(30-33-16)11(2)27-21(32)18-17(22)20(24-5-6-31)26-9-25-18/h3-4,7-11,31H,5-6H2,1-2H3,(H,27,32)(H,28,29)(H,24,25,26)/t10?,11-/m0/s1.

What are the key properties of 5-chloro-N-[(1S)-1-[5-[6-(1-fluoroethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide?

5-chloro-N-[(1S)-1-[5-[6-(1-fluoroethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide has a molecular weight of 473.90 g/mol, XLogP of 3.59, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(1S)-1-[5-[6-(1-fluoroethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 137249496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).