N-[(2S,3S)-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide

C34H38FN5O2 — CID 68702843

About N-[(2S,3S)-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide

N-[(2S,3S)-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide (PubChem CID 68702843) has the molecular formula C34H38FN5O2 and a molecular weight of 567.71 g/mol. Its IUPAC name is N-[(2S,3S)-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
• PubChem CID: 68702843
• Molecular Formula: C34H38FN5O2
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.30
• IUPAC Name: N-[(2S,3S)-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1ccc(Nc2cc(-c3ccc(F)cc3)ncn2)cc1)[C@@H](O)CNC1(c2cccc(C(C)C)c2)CC1
• InChI: InChI=1S/C34H38FN5O2/c1-22(2)26-5-4-6-27(18-26)34(15-16-34)38-20-32(42)31(39-23(3)41)17-24-7-13-29(14-8-24)40-33-19-30(36-21-37-33)25-9-11-28(35)12-10-25/h4-14,18-19,21-22,31-32,38,42H,15-17,20H2,1-3H3,(H,39,41)(H,36,37,40)/t31-,32-/m0/s1
• InChIKey: NEUBYSXDJYHAOQ-ACHIHNKUSA-N
• XLogP: 5.84
• TPSA: 99.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide?

The IUPAC name of N-[(2S,3S)-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide (CID 68702843) is N-[(2S,3S)-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3S)-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3S)-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccc(Nc2cc(-c3ccc(F)cc3)ncn2)cc1)[C@@H](O)CNC1(c2cccc(C(C)C)c2)CC1.

What is the InChIKey of N-[(2S,3S)-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide?

The InChIKey is NEUBYSXDJYHAOQ-ACHIHNKUSA-N. The full InChI is InChI=1S/C34H38FN5O2/c1-22(2)26-5-4-6-27(18-26)34(15-16-34)38-20-32(42)31(39-23(3)41)17-24-7-13-29(14-8-24)40-33-19-30(36-21-37-33)25-9-11-28(35)12-10-25/h4-14,18-19,21-22,31-32,38,42H,15-17,20H2,1-3H3,(H,39,41)(H,36,37,40)/t31-,32-/m0/s1.

What are the key properties of N-[(2S,3S)-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide?

N-[(2S,3S)-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide has a molecular weight of 567.71 g/mol, XLogP of 5.84, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 68702843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).