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

C36H44FN5O — CID 68700317

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

(2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]butan-2-ol (PubChem CID 68700317) has the molecular formula C36H44FN5O and a molecular weight of 581.78 g/mol. Its IUPAC name is (2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]butan-2-ol.

Molecular Properties

• Compound Name: (2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]butan-2-ol
• PubChem CID: 68700317
• Molecular Formula: C36H44FN5O
• Molecular Weight: 581.78 g/mol
• Exact Mass: 581.35
• IUPAC Name: (2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]butan-2-ol
• SMILES: CC(C)(C)c1cccc(C2(NC[C@@H](O)[C@@H](N)Cc3ccc(Nc4cc(-c5ccc(F)cc5)ncn4)cc3)CCCCC2)c1
• InChI: InChI=1S/C36H44FN5O/c1-35(2,3)27-8-7-9-28(21-27)36(18-5-4-6-19-36)41-23-33(43)31(38)20-25-10-16-30(17-11-25)42-34-22-32(39-24-40-34)26-12-14-29(37)15-13-26/h7-17,21-22,24,31,33,41,43H,4-6,18-20,23,38H2,1-3H3,(H,39,40,42)/t31-,33+/m0/s1
• InChIKey: KKMGRSONILAHRS-CQTOTRCISA-N
• XLogP: 7.00
• TPSA: 96.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.78
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]butan-2-ol (CID 68700317) is (2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]butan-2-ol.

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

The canonical SMILES for (2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]butan-2-ol is CC(C)(C)c1cccc(C2(NC[C@@H](O)[C@@H](N)Cc3ccc(Nc4cc(-c5ccc(F)cc5)ncn4)cc3)CCCCC2)c1.

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

The InChIKey is KKMGRSONILAHRS-CQTOTRCISA-N. The full InChI is InChI=1S/C36H44FN5O/c1-35(2,3)27-8-7-9-28(21-27)36(18-5-4-6-19-36)41-23-33(43)31(38)20-25-10-16-30(17-11-25)42-34-22-32(39-24-40-34)26-12-14-29(37)15-13-26/h7-17,21-22,24,31,33,41,43H,4-6,18-20,23,38H2,1-3H3,(H,39,40,42)/t31-,33+/m0/s1.

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

(2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]butan-2-ol has a molecular weight of 581.78 g/mol, XLogP of 7.00, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-amino-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]butan-2-ol is sourced from PubChem (CID 68700317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).