N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-[(5-propan-2-ylpyrimidin-4-yl)amino]propanamide

C25H33N7O3 — CID 171654554

About N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-[(5-propan-2-ylpyrimidin-4-yl)amino]propanamide

N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-[(5-propan-2-ylpyrimidin-4-yl)amino]propanamide (PubChem CID 171654554) has the molecular formula C25H33N7O3 and a molecular weight of 479.59 g/mol. Its IUPAC name is N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-[(5-propan-2-ylpyrimidin-4-yl)amino]propanamide.

Molecular Properties

• Compound Name: N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-[(5-propan-2-ylpyrimidin-4-yl)amino]propanamide
• PubChem CID: 171654554
• Molecular Formula: C25H33N7O3
• Molecular Weight: 479.59 g/mol
• Exact Mass: 479.26
• IUPAC Name: N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-[(5-propan-2-ylpyrimidin-4-yl)amino]propanamide
• SMILES: Cc1ccc(OCCN(C)C(=O)Cn2cc(NC(=O)CCNc3ncncc3C(C)C)cn2)cc1
• InChI: InChI=1S/C25H33N7O3/c1-18(2)22-14-26-17-28-25(22)27-10-9-23(33)30-20-13-29-32(15-20)16-24(34)31(4)11-12-35-21-7-5-19(3)6-8-21/h5-8,13-15,17-18H,9-12,16H2,1-4H3,(H,30,33)(H,26,27,28)
• InChIKey: XWZIPTGJKUEVOP-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.59
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-[(5-propan-2-ylpyrimidin-4-yl)amino]propanamide?

The IUPAC name of N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-[(5-propan-2-ylpyrimidin-4-yl)amino]propanamide (CID 171654554) is N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-[(5-propan-2-ylpyrimidin-4-yl)amino]propanamide.

What is the SMILES notation for N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-[(5-propan-2-ylpyrimidin-4-yl)amino]propanamide?

The canonical SMILES for N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-[(5-propan-2-ylpyrimidin-4-yl)amino]propanamide is Cc1ccc(OCCN(C)C(=O)Cn2cc(NC(=O)CCNc3ncncc3C(C)C)cn2)cc1.

What is the InChIKey of N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-[(5-propan-2-ylpyrimidin-4-yl)amino]propanamide?

The InChIKey is XWZIPTGJKUEVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3/c1-18(2)22-14-26-17-28-25(22)27-10-9-23(33)30-20-13-29-32(15-20)16-24(34)31(4)11-12-35-21-7-5-19(3)6-8-21/h5-8,13-15,17-18H,9-12,16H2,1-4H3,(H,30,33)(H,26,27,28).

What are the key properties of N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-[(5-propan-2-ylpyrimidin-4-yl)amino]propanamide?

N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-[(5-propan-2-ylpyrimidin-4-yl)amino]propanamide has a molecular weight of 479.59 g/mol, XLogP of 3.08, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-[(5-propan-2-ylpyrimidin-4-yl)amino]propanamide is sourced from PubChem (CID 171654554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).