1-[2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidin-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one

C21H25N7OS — CID 171147383

About 1-[2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidin-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one

1-[2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidin-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one (PubChem CID 171147383) has the molecular formula C21H25N7OS and a molecular weight of 423.55 g/mol. Its IUPAC name is 1-[2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidin-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidin-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
• PubChem CID: 171147383
• Molecular Formula: C21H25N7OS
• Molecular Weight: 423.55 g/mol
• Exact Mass: 423.18
• IUPAC Name: 1-[2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidin-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
• SMILES: Cc1cc(Nc2nc(C)c(C)s2)nc(C2CCCCN2C(=O)C=Cc2cnc[nH]2)n1
• InChI: InChI=1S/C21H25N7OS/c1-13-10-18(27-21-25-14(2)15(3)30-21)26-20(24-13)17-6-4-5-9-28(17)19(29)8-7-16-11-22-12-23-16/h7-8,10-12,17H,4-6,9H2,1-3H3,(H,22,23)(H,24,25,26,27)
• InChIKey: CYAJTAMSESNTKB-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.55
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidin-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?

The IUPAC name of 1-[2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidin-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one (CID 171147383) is 1-[2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidin-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one.

What is the SMILES notation for 1-[2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidin-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?

The canonical SMILES for 1-[2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidin-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one is Cc1cc(Nc2nc(C)c(C)s2)nc(C2CCCCN2C(=O)C=Cc2cnc[nH]2)n1.

What is the InChIKey of 1-[2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidin-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?

The InChIKey is CYAJTAMSESNTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7OS/c1-13-10-18(27-21-25-14(2)15(3)30-21)26-20(24-13)17-6-4-5-9-28(17)19(29)8-7-16-11-22-12-23-16/h7-8,10-12,17H,4-6,9H2,1-3H3,(H,22,23)(H,24,25,26,27).

What are the key properties of 1-[2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidin-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?

1-[2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidin-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one has a molecular weight of 423.55 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidin-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 171147383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).