N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide

C38H46FN5O2 — CID 24955317

About N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide (PubChem CID 24955317) has the molecular formula C38H46FN5O2 and a molecular weight of 623.82 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 24955317
• Molecular Formula: C38H46FN5O2
• Molecular Weight: 623.82 g/mol
• Exact Mass: 623.36
• IUPAC Name: N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1ccc(Nc2cc(-c3ccc(F)cc3)ncn2)cc1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCCC1
• InChI: InChI=1S/C38H46FN5O2/c1-26(45)43-34(35(46)24-42-38(19-6-5-7-20-38)30-10-8-9-29(22-30)37(2,3)4)21-27-11-17-32(18-12-27)44-36-23-33(40-25-41-36)28-13-15-31(39)16-14-28/h8-18,22-23,25,34-35,42,46H,5-7,19-21,24H2,1-4H3,(H,43,45)(H,40,41,44)/t34-,35+/m0/s1
• InChIKey: YQUCLEIELQGVDH-OIDHKYIRSA-N
• XLogP: 7.18
• TPSA: 99.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.82
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide (CID 24955317) is N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccc(Nc2cc(-c3ccc(F)cc3)ncn2)cc1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCCC1.

What is the InChIKey of N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide?

The InChIKey is YQUCLEIELQGVDH-OIDHKYIRSA-N. The full InChI is InChI=1S/C38H46FN5O2/c1-26(45)43-34(35(46)24-42-38(19-6-5-7-20-38)30-10-8-9-29(22-30)37(2,3)4)21-27-11-17-32(18-12-27)44-36-23-33(40-25-41-36)28-13-15-31(39)16-14-28/h8-18,22-23,25,34-35,42,46H,5-7,19-21,24H2,1-4H3,(H,43,45)(H,40,41,44)/t34-,35+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide?

N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 623.82 g/mol, XLogP of 7.18, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 24955317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).