(2S)-4-methyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide

C27H35N5O2 — CID 44528041

IUPAC(2S)-4-methyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide
SMILESCc1cccc(CNc2nc(C)cc(N[C@@H](CC(C)C)C(=O)NCCOc3ccccc3)n2)c1
InChIInChI=1S/C27H35N5O2/c1-19(2)15-24(26(33)28-13-14-34-23-11-6-5-7-12-23)31-25-17-21(4)30-27(32-25)29-18-22-10-8-9-20(3)16-22/h5-12,16-17,19,24H,13-15,18H2,1-4H3,(H,28,33)(H2,29,30,31,32)/t24-/m0/s1
InChIKeyOEXOFGSURVSDBE-DEOSSOPVSA-N
MW461.61 g/mol
LogP4.73
Rot. Bonds12

About (2S)-4-methyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide

(2S)-4-methyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide (PubChem CID 44528041) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide
PubChem CID44528041
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name(2S)-4-methyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide
SMILESCc1cccc(CNc2nc(C)cc(N[C@@H](CC(C)C)C(=O)NCCOc3ccccc3)n2)c1
InChIInChI=1S/C27H35N5O2/c1-19(2)15-24(26(33)28-13-14-34-23-11-6-5-7-12-23)31-25-17-21(4)30-27(32-25)29-18-22-10-8-9-20(3)16-22/h5-12,16-17,19,24H,13-15,18H2,1-4H3,(H,28,33)(H2,29,30,31,32)/t24-/m0/s1
InChIKeyOEXOFGSURVSDBE-DEOSSOPVSA-N
XLogP4.73
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-4-methyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide
CID 44527798
(2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 44527981
(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 44528123
(2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
CID 44527831
3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113194427
N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-4-methylpentanamide
CID 20814791
N-[2-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylamino]pyrazine-2-carboxamide
CID 109280392
(2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44528066
2-benzylsulfonyl-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 86923044
6-methyl-2-(3-methylbutylamino)-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327701
methyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112916305
3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide
CID 44527874

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide?
The IUPAC name of (2S)-4-methyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide (CID 44528041) is (2S)-4-methyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide?
The canonical SMILES for (2S)-4-methyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide is Cc1cccc(CNc2nc(C)cc(N[C@@H](CC(C)C)C(=O)NCCOc3ccccc3)n2)c1.
What is the InChIKey of (2S)-4-methyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide?
The InChIKey is OEXOFGSURVSDBE-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-19(2)15-24(26(33)28-13-14-34-23-11-6-5-7-12-23)31-25-17-21(4)30-27(32-25)29-18-22-10-8-9-20(3)16-22/h5-12,16-17,19,24H,13-15,18H2,1-4H3,(H,28,33)(H2,29,30,31,32)/t24-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide?
(2S)-4-methyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide has a molecular weight of 461.61 g/mol, XLogP of 4.73, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide is sourced from PubChem (CID 44528041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).