3-[(4-fluoropyrimidin-2-yl)amino]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide

C24H30FN7O3 — CID 171654365

About 3-[(4-fluoropyrimidin-2-yl)amino]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide

3-[(4-fluoropyrimidin-2-yl)amino]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide (PubChem CID 171654365) has the molecular formula C24H30FN7O3 and a molecular weight of 483.55 g/mol. Its IUPAC name is 3-[(4-fluoropyrimidin-2-yl)amino]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide.

Molecular Properties

• Compound Name: 3-[(4-fluoropyrimidin-2-yl)amino]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide
• PubChem CID: 171654365
• Molecular Formula: C24H30FN7O3
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.24
• IUPAC Name: 3-[(4-fluoropyrimidin-2-yl)amino]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide
• SMILES: Cc1ccc(OCCN(C)C(=O)Cn2cc(NC(=O)CC(C)(C)Nc3nccc(F)n3)cn2)cc1
• InChI: InChI=1S/C24H30FN7O3/c1-17-5-7-19(8-6-17)35-12-11-31(4)22(34)16-32-15-18(14-27-32)28-21(33)13-24(2,3)30-23-26-10-9-20(25)29-23/h5-10,14-15H,11-13,16H2,1-4H3,(H,28,33)(H,26,29,30)
• InChIKey: WIFUVADWTVJQGY-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoropyrimidin-2-yl)amino]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide?

The IUPAC name of 3-[(4-fluoropyrimidin-2-yl)amino]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide (CID 171654365) is 3-[(4-fluoropyrimidin-2-yl)amino]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide.

What is the SMILES notation for 3-[(4-fluoropyrimidin-2-yl)amino]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide?

The canonical SMILES for 3-[(4-fluoropyrimidin-2-yl)amino]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide is Cc1ccc(OCCN(C)C(=O)Cn2cc(NC(=O)CC(C)(C)Nc3nccc(F)n3)cn2)cc1.

What is the InChIKey of 3-[(4-fluoropyrimidin-2-yl)amino]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide?

The InChIKey is WIFUVADWTVJQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O3/c1-17-5-7-19(8-6-17)35-12-11-31(4)22(34)16-32-15-18(14-27-32)28-21(33)13-24(2,3)30-23-26-10-9-20(25)29-23/h5-10,14-15H,11-13,16H2,1-4H3,(H,28,33)(H,26,29,30).

What are the key properties of 3-[(4-fluoropyrimidin-2-yl)amino]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide?

3-[(4-fluoropyrimidin-2-yl)amino]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide has a molecular weight of 483.55 g/mol, XLogP of 2.88, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluoropyrimidin-2-yl)amino]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide is sourced from PubChem (CID 171654365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).