[1-(2-methoxyphenyl)cyclopropyl]-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone

C25H28N6O2 — CID 122349471

About [1-(2-methoxyphenyl)cyclopropyl]-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone

[1-(2-methoxyphenyl)cyclopropyl]-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122349471) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is [1-(2-methoxyphenyl)cyclopropyl]-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(2-methoxyphenyl)cyclopropyl]-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
• PubChem CID: 122349471
• Molecular Formula: C25H28N6O2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.23
• IUPAC Name: [1-(2-methoxyphenyl)cyclopropyl]-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
• SMILES: COc1ccccc1C1(C(=O)N2CCN(c3cc(Nc4cc(C)ccn4)ncn3)CC2)CC1
• InChI: InChI=1S/C25H28N6O2/c1-18-7-10-26-21(15-18)29-22-16-23(28-17-27-22)30-11-13-31(14-12-30)24(32)25(8-9-25)19-5-3-4-6-20(19)33-2/h3-7,10,15-17H,8-9,11-14H2,1-2H3,(H,26,27,28,29)
• InChIKey: SVXJWTKLFLUHNX-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyphenyl)cyclopropyl]-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone?

The IUPAC name of [1-(2-methoxyphenyl)cyclopropyl]-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122349471) is [1-(2-methoxyphenyl)cyclopropyl]-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone.

What is the SMILES notation for [1-(2-methoxyphenyl)cyclopropyl]-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone?

The canonical SMILES for [1-(2-methoxyphenyl)cyclopropyl]-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone is COc1ccccc1C1(C(=O)N2CCN(c3cc(Nc4cc(C)ccn4)ncn3)CC2)CC1.

What is the InChIKey of [1-(2-methoxyphenyl)cyclopropyl]-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone?

The InChIKey is SVXJWTKLFLUHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-18-7-10-26-21(15-18)29-22-16-23(28-17-27-22)30-11-13-31(14-12-30)24(32)25(8-9-25)19-5-3-4-6-20(19)33-2/h3-7,10,15-17H,8-9,11-14H2,1-2H3,(H,26,27,28,29).

What are the key properties of [1-(2-methoxyphenyl)cyclopropyl]-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone?

[1-(2-methoxyphenyl)cyclopropyl]-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 444.54 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-methoxyphenyl)cyclopropyl]-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122349471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).