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

C23H26N6O3S — CID 155589784

IUPAC(2S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
SMILESC=CC(=O)N(C)[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1
InChIInChI=1S/C23H26N6O3S/c1-5-21(30)29(4)15(2)22(31)24-11-12-32-20-13-19(26-16(3)27-20)28-23-25-14-18(33-23)17-9-7-6-8-10-17/h5-10,13-15H,1,11-12H2,2-4H3,(H,24,31)(H,25,26,27,28)/t15-/m0/s1
InChIKeyUBTIXBBKZFJMFU-HNNXBMFYSA-N
MW466.57 g/mol
LogP3.18
Rot. Bonds10

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

(2S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide (PubChem CID 155589784) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is (2S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
PubChem CID155589784
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name(2S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
SMILESC=CC(=O)N(C)[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1
InChIInChI=1S/C23H26N6O3S/c1-5-21(30)29(4)15(2)22(31)24-11-12-32-20-13-19(26-16(3)27-20)28-23-25-14-18(33-23)17-9-7-6-8-10-17/h5-10,13-15H,1,11-12H2,2-4H3,(H,24,31)(H,25,26,27,28)/t15-/m0/s1
InChIKeyUBTIXBBKZFJMFU-HNNXBMFYSA-N
XLogP3.18
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide?
The IUPAC name of (2S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide (CID 155589784) is (2S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide?
The canonical SMILES for (2S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide is C=CC(=O)N(C)[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.
What is the InChIKey of (2S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide?
The InChIKey is UBTIXBBKZFJMFU-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-5-21(30)29(4)15(2)22(31)24-11-12-32-20-13-19(26-16(3)27-20)28-23-25-14-18(33-23)17-9-7-6-8-10-17/h5-10,13-15H,1,11-12H2,2-4H3,(H,24,31)(H,25,26,27,28)/t15-/m0/s1.
What are the key properties of (2S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide?
(2S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide has a molecular weight of 466.57 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide is sourced from PubChem (CID 155589784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).