(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid

About (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44528118) has the molecular formula C29H42F3N5O4 and a molecular weight of 581.68 g/mol. Its IUPAC name is (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name	(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID	44528118
Molecular Formula	C29H42F3N5O4
Molecular Weight	581.68 g/mol
Exact Mass	581.32
IUPAC Name	(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid
SMILES	Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCCOC(C)C)nc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F
InChI	InChI=1S/C27H41N5O2.C2HF3O2/c1-20(2)34-16-10-15-28-26(33)24(18-22-11-6-4-7-12-22)31-25-17-21(3)30-27(32-25)29-19-23-13-8-5-9-14-23;3-2(4,5)1(6)7/h4,6-7,11-12,17,20,23-24H,5,8-10,13-16,18-19H2,1-3H3,(H,28,33)(H2,29,30,31,32);(H,6,7)/t24-;/m0./s1
InChIKey	QXCMBNCGQKMNNK-JIDHJSLPSA-N
XLogP	5.37
TPSA	125.47 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	13
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid (CID 44528118) is (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCCOC(C)C)nc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is QXCMBNCGQKMNNK-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H41N5O2.C2HF3O2/c1-20(2)34-16-10-15-28-26(33)24(18-22-11-6-4-7-12-22)31-25-17-21(3)30-27(32-25)29-19-23-13-8-5-9-14-23;3-2(4,5)1(6)7/h4,6-7,11-12,17,20,23-24H,5,8-10,13-16,18-19H2,1-3H3,(H,28,33)(H2,29,30,31,32);(H,6,7)/t24-;/m0./s1.

What are the key properties of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid?

(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 581.68 g/mol, XLogP of 5.37, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).