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

C27H35N5O3 — CID 44527798

IUPAC(2S)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide
SMILESCc1cc(N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2)nc(NCCOc2ccccc2)n1
InChIInChI=1S/C27H35N5O3/c1-20(2)18-24(26(33)28-14-16-34-22-10-6-4-7-11-22)31-25-19-21(3)30-27(32-25)29-15-17-35-23-12-8-5-9-13-23/h4-13,19-20,24H,14-18H2,1-3H3,(H,28,33)(H2,29,30,31,32)/t24-/m0/s1
InChIKeyXEZZHYVOBKIFAP-DEOSSOPVSA-N
MW477.61 g/mol
LogP4.30
Rot. Bonds14

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

(2S)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide (PubChem CID 44527798) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide
PubChem CID44527798
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name(2S)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide
SMILESCc1cc(N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2)nc(NCCOc2ccccc2)n1
InChIInChI=1S/C27H35N5O3/c1-20(2)18-24(26(33)28-14-16-34-22-10-6-4-7-11-22)31-25-19-21(3)30-27(32-25)29-15-17-35-23-12-8-5-9-13-23/h4-13,19-20,24H,14-18H2,1-3H3,(H,28,33)(H2,29,30,31,32)/t24-/m0/s1
InChIKeyXEZZHYVOBKIFAP-DEOSSOPVSA-N
XLogP4.30
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide
CID 44528041
(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
(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-4-methylpentanamide;2,2,2-trifluoroacetic acid
CID 44527859
3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide
CID 44527874
2-N-[2-(4-methoxyphenoxy)ethyl]-6-methyl-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112924535
4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194304
methyl 4-methyl-2-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]pentanoate
CID 80812205
2-N-(2-methoxyethyl)-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112911567
2-bromo-N-(2-phenoxyethyl)propanamide
CID 82108617
N-(2-phenoxyethyl)-2-sulfanylpropanamide
CID 107026809

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide?
The IUPAC name of (2S)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide (CID 44527798) is (2S)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide?
The canonical SMILES for (2S)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide is Cc1cc(N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2)nc(NCCOc2ccccc2)n1.
What is the InChIKey of (2S)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide?
The InChIKey is XEZZHYVOBKIFAP-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-20(2)18-24(26(33)28-14-16-34-22-10-6-4-7-11-22)31-25-19-21(3)30-27(32-25)29-15-17-35-23-12-8-5-9-13-23/h4-13,19-20,24H,14-18H2,1-3H3,(H,28,33)(H2,29,30,31,32)/t24-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide?
(2S)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide has a molecular weight of 477.61 g/mol, XLogP of 4.30, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide is sourced from PubChem (CID 44527798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).