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

C20H24N6O2S — CID 155589644

IUPAC(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide
SMILESCN[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1
InChIInChI=1S/C20H24N6O2S/c1-13(21-3)19(27)22-9-10-28-18-11-17(24-14(2)25-18)26-20-23-12-16(29-20)15-7-5-4-6-8-15/h4-8,11-13,21H,9-10H2,1-3H3,(H,22,27)(H,23,24,25,26)/t13-/m0/s1
InChIKeyHBJTYJZHUXIPKP-ZDUSSCGKSA-N
MW412.52 g/mol
LogP2.76
Rot. Bonds9

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

(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide (PubChem CID 155589644) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide
PubChem CID155589644
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide
SMILESCN[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1
InChIInChI=1S/C20H24N6O2S/c1-13(21-3)19(27)22-9-10-28-18-11-17(24-14(2)25-18)26-20-23-12-16(29-20)15-7-5-4-6-8-15/h4-8,11-13,21H,9-10H2,1-3H3,(H,22,27)(H,23,24,25,26)/t13-/m0/s1
InChIKeyHBJTYJZHUXIPKP-ZDUSSCGKSA-N
XLogP2.76
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.76
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-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide (CID 155589644) is (2S)-2-(methylamino)-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-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide is CN[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.
What is the InChIKey of (2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide?
The InChIKey is HBJTYJZHUXIPKP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-13(21-3)19(27)22-9-10-28-18-11-17(24-14(2)25-18)26-20-23-12-16(29-20)15-7-5-4-6-8-15/h4-8,11-13,21H,9-10H2,1-3H3,(H,22,27)(H,23,24,25,26)/t13-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide?
(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide has a molecular weight of 412.52 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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]pyrimidin-4-yl]oxyethyl]propanamide is sourced from PubChem (CID 155589644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).