(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide

C21H25N5O2S — CID 155589656

IUPAC(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide
SMILESCN[C@@H](C)C(=O)NCCOc1cc(C)nc(Nc2ncc(-c3ccccc3)s2)c1
InChIInChI=1S/C21H25N5O2S/c1-14-11-17(28-10-9-23-20(27)15(2)22-3)12-19(25-14)26-21-24-13-18(29-21)16-7-5-4-6-8-16/h4-8,11-13,15,22H,9-10H2,1-3H3,(H,23,27)(H,24,25,26)/t15-/m0/s1
InChIKeyAJLPFWZFRURMEX-HNNXBMFYSA-N
MW411.53 g/mol
LogP3.36
Rot. Bonds9

About (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide

(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide (PubChem CID 155589656) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide
PubChem CID155589656
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide
SMILESCN[C@@H](C)C(=O)NCCOc1cc(C)nc(Nc2ncc(-c3ccccc3)s2)c1
InChIInChI=1S/C21H25N5O2S/c1-14-11-17(28-10-9-23-20(27)15(2)22-3)12-19(25-14)26-21-24-13-18(29-21)16-7-5-4-6-8-16/h4-8,11-13,15,22H,9-10H2,1-3H3,(H,23,27)(H,24,25,26)/t15-/m0/s1
InChIKeyAJLPFWZFRURMEX-HNNXBMFYSA-N
XLogP3.36
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.36
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)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide
CID 155589644
tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate
CID 155589630
tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide
CID 167596632
tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride
CID 167568782
(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperazine-2-carboxamide
CID 155589832
(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide
CID 155589741
(2S)-N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;molecular hydrogen
CID 155589613
1-(6-methyl-2-pyridinyl)-3-(2-phenoxyethyl)urea
CID 108887059
(2S)-2-(methylamino)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide
CID 155589648
2-(methylamino)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide
CID 175353941
2-[2-[2-methyl-6-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]ethanol
CID 149181431
(2S)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide
CID 44527798

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide (CID 155589656) is (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide is CN[C@@H](C)C(=O)NCCOc1cc(C)nc(Nc2ncc(-c3ccccc3)s2)c1.
What is the InChIKey of (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide?
The InChIKey is AJLPFWZFRURMEX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14-11-17(28-10-9-23-20(27)15(2)22-3)12-19(25-14)26-21-24-13-18(29-21)16-7-5-4-6-8-16/h4-8,11-13,15,22H,9-10H2,1-3H3,(H,23,27)(H,24,25,26)/t15-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide?
(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide has a molecular weight of 411.53 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide is sourced from PubChem (CID 155589656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).