(2S)-2-(ethylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide

C21H26N6O2S — CID 155589638

IUPAC(2S)-2-(ethylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide
SMILESCCN[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1
InChIInChI=1S/C21H26N6O2S/c1-4-22-14(2)20(28)23-10-11-29-19-12-18(25-15(3)26-19)27-21-24-13-17(30-21)16-8-6-5-7-9-16/h5-9,12-14,22H,4,10-11H2,1-3H3,(H,23,28)(H,24,25,26,27)/t14-/m0/s1
InChIKeyKYGJAFTZRXBCLE-AWEZNQCLSA-N
MW426.55 g/mol
LogP3.15
Rot. Bonds10

About (2S)-2-(ethylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide

(2S)-2-(ethylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide (PubChem CID 155589638) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is (2S)-2-(ethylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(ethylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide
PubChem CID155589638
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name(2S)-2-(ethylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide
SMILESCCN[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1
InChIInChI=1S/C21H26N6O2S/c1-4-22-14(2)20(28)23-10-11-29-19-12-18(25-15(3)26-19)27-21-24-13-17(30-21)16-8-6-5-7-9-16/h5-9,12-14,22H,4,10-11H2,1-3H3,(H,23,28)(H,24,25,26,27)/t14-/m0/s1
InChIKeyKYGJAFTZRXBCLE-AWEZNQCLSA-N
XLogP3.15
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide?
The IUPAC name of (2S)-2-(ethylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide (CID 155589638) is (2S)-2-(ethylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide.
What is the SMILES notation for (2S)-2-(ethylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide?
The canonical SMILES for (2S)-2-(ethylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide is CCN[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.
What is the InChIKey of (2S)-2-(ethylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide?
The InChIKey is KYGJAFTZRXBCLE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-4-22-14(2)20(28)23-10-11-29-19-12-18(25-15(3)26-19)27-21-24-13-17(30-21)16-8-6-5-7-9-16/h5-9,12-14,22H,4,10-11H2,1-3H3,(H,23,28)(H,24,25,26,27)/t14-/m0/s1.
What are the key properties of (2S)-2-(ethylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide?
(2S)-2-(ethylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide has a molecular weight of 426.55 g/mol, XLogP of 3.15, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide is sourced from PubChem (CID 155589638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).