(2S)-5-amino-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;bis(2,2,2-trifluoroacetic acid)

C29H40F6N6O5 — CID 44528102

About (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;bis(2,2,2-trifluoroacetic acid)

(2S)-5-amino-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44528102) has the molecular formula C29H40F6N6O5 and a molecular weight of 666.66 g/mol. Its IUPAC name is (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 44528102
• Molecular Formula: C29H40F6N6O5
• Molecular Weight: 666.66 g/mol
• Exact Mass: 666.30
• IUPAC Name: (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CNC(=O)[C@H](CCCN)Nc2cc(C)nc(NCC3CCCCC3)n2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H38N6O.2C2HF3O2/c1-18-10-12-21(13-11-18)16-27-24(32)22(9-6-14-26)30-23-15-19(2)29-25(31-23)28-17-20-7-4-3-5-8-20;2*3-2(4,5)1(6)7/h10-13,15,20,22H,3-9,14,16-17,26H2,1-2H3,(H,27,32)(H2,28,29,30,31);2*(H,6,7)/t22-;;/m0../s1
• InChIKey: MMRYNARFDDPUMX-IKXQUJFKSA-N
• XLogP: 5.19
• TPSA: 179.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.66
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;bis(2,2,2-trifluoroacetic acid) (CID 44528102) is (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CNC(=O)[C@H](CCCN)Nc2cc(C)nc(NCC3CCCCC3)n2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MMRYNARFDDPUMX-IKXQUJFKSA-N. The full InChI is InChI=1S/C25H38N6O.2C2HF3O2/c1-18-10-12-21(13-11-18)16-27-24(32)22(9-6-14-26)30-23-15-19(2)29-25(31-23)28-17-20-7-4-3-5-8-20;2*3-2(4,5)1(6)7/h10-13,15,20,22H,3-9,14,16-17,26H2,1-2H3,(H,27,32)(H2,28,29,30,31);2*(H,6,7)/t22-;;/m0../s1.

What are the key properties of (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;bis(2,2,2-trifluoroacetic acid)?

(2S)-5-amino-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 666.66 g/mol, XLogP of 5.19, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44528102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).