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

C23H18ClFN8O2 — CID 136502578

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

5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(pyridin-4-ylamino)pyrimidine-4-carboxamide (PubChem CID 136502578) has the molecular formula C23H18ClFN8O2 and a molecular weight of 492.90 g/mol. Its IUPAC name is 5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(pyridin-4-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(pyridin-4-ylamino)pyrimidine-4-carboxamide
• PubChem CID: 136502578
• Molecular Formula: C23H18ClFN8O2
• Molecular Weight: 492.90 g/mol
• Exact Mass: 492.12
• IUPAC Name: 5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(pyridin-4-ylamino)pyrimidine-4-carboxamide
• SMILES: C[C@H](NC(=O)c1ncnc(Nc2ccncc2)c1Cl)c1cc(-c2nc3ccc(CF)cc3[nH]2)no1
• InChI: InChI=1S/C23H18ClFN8O2/c1-12(18-9-17(33-35-18)21-31-15-3-2-13(10-25)8-16(15)32-21)29-23(34)20-19(24)22(28-11-27-20)30-14-4-6-26-7-5-14/h2-9,11-12H,10H2,1H3,(H,29,34)(H,31,32)(H,26,27,28,30)/t12-/m0/s1
• InChIKey: BQNFXEGPKFXNBX-LBPRGKRZSA-N
• XLogP: 4.76
• TPSA: 134.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.90
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(pyridin-4-ylamino)pyrimidine-4-carboxamide (CID 136502578) is 5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(pyridin-4-ylamino)pyrimidine-4-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(pyridin-4-ylamino)pyrimidine-4-carboxamide is C[C@H](NC(=O)c1ncnc(Nc2ccncc2)c1Cl)c1cc(-c2nc3ccc(CF)cc3[nH]2)no1.

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

The InChIKey is BQNFXEGPKFXNBX-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H18ClFN8O2/c1-12(18-9-17(33-35-18)21-31-15-3-2-13(10-25)8-16(15)32-21)29-23(34)20-19(24)22(28-11-27-20)30-14-4-6-26-7-5-14/h2-9,11-12H,10H2,1H3,(H,29,34)(H,31,32)(H,26,27,28,30)/t12-/m0/s1.

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

5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(pyridin-4-ylamino)pyrimidine-4-carboxamide has a molecular weight of 492.90 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(pyridin-4-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 136502578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).