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

C23H28N8O2S — CID 155589632

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

(2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide (PubChem CID 155589632) has the molecular formula C23H28N8O2S and a molecular weight of 480.60 g/mol. Its IUPAC name is (2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
• PubChem CID: 155589632
• Molecular Formula: C23H28N8O2S
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.21
• IUPAC Name: (2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
• SMILES: C=CC(=O)N(C)[C@@H](C)C(=O)NCCN(C)c1cc(Nc2ncc(-c3ccncc3)s2)nc(C)n1
• InChI: InChI=1S/C23H28N8O2S/c1-6-21(32)31(5)15(2)22(33)25-11-12-30(4)20-13-19(27-16(3)28-20)29-23-26-14-18(34-23)17-7-9-24-10-8-17/h6-10,13-15H,1,11-12H2,2-5H3,(H,25,33)(H,26,27,28,29)/t15-/m0/s1
• InChIKey: YQMSLNIAOPXHEI-HNNXBMFYSA-N
• XLogP: 2.63
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.60
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide?

The IUPAC name of (2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide (CID 155589632) is (2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide.

What is the SMILES notation for (2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide?

The canonical SMILES for (2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide is C=CC(=O)N(C)[C@@H](C)C(=O)NCCN(C)c1cc(Nc2ncc(-c3ccncc3)s2)nc(C)n1.

What is the InChIKey of (2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide?

The InChIKey is YQMSLNIAOPXHEI-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28N8O2S/c1-6-21(32)31(5)15(2)22(33)25-11-12-30(4)20-13-19(27-16(3)28-20)29-23-26-14-18(34-23)17-7-9-24-10-8-17/h6-10,13-15H,1,11-12H2,2-5H3,(H,25,33)(H,26,27,28,29)/t15-/m0/s1.

What are the key properties of (2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide?

(2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide has a molecular weight of 480.60 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide is sourced from PubChem (CID 155589632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).