1-ethyl-3-[N'-[4-[6-[(4-propanoylpiperazin-1-yl)methyl]-3-pyridinyl]-2-pyrimidin-2-ylphenyl]carbamimidoyl]urea

C27H33N9O2 — CID 143191099

About 1-ethyl-3-[N'-[4-[6-[(4-propanoylpiperazin-1-yl)methyl]-3-pyridinyl]-2-pyrimidin-2-ylphenyl]carbamimidoyl]urea

1-ethyl-3-[N'-[4-[6-[(4-propanoylpiperazin-1-yl)methyl]-3-pyridinyl]-2-pyrimidin-2-ylphenyl]carbamimidoyl]urea (PubChem CID 143191099) has the molecular formula C27H33N9O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 1-ethyl-3-[N'-[4-[6-[(4-propanoylpiperazin-1-yl)methyl]-3-pyridinyl]-2-pyrimidin-2-ylphenyl]carbamimidoyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[N'-[4-[6-[(4-propanoylpiperazin-1-yl)methyl]-3-pyridinyl]-2-pyrimidin-2-ylphenyl]carbamimidoyl]urea
• PubChem CID: 143191099
• Molecular Formula: C27H33N9O2
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.28
• IUPAC Name: 1-ethyl-3-[N'-[4-[6-[(4-propanoylpiperazin-1-yl)methyl]-3-pyridinyl]-2-pyrimidin-2-ylphenyl]carbamimidoyl]urea
• SMILES: CCNC(=O)N/C(N)=N/c1ccc(-c2ccc(CN3CCN(C(=O)CC)CC3)nc2)cc1-c1ncccn1
• InChI: InChI=1S/C27H33N9O2/c1-3-24(37)36-14-12-35(13-15-36)18-21-8-6-20(17-32-21)19-7-9-23(33-26(28)34-27(38)29-4-2)22(16-19)25-30-10-5-11-31-25/h5-11,16-17H,3-4,12-15,18H2,1-2H3,(H4,28,29,33,34,38)
• InChIKey: PYQRGXOCSXJHQO-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 141.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[N'-[4-[6-[(4-propanoylpiperazin-1-yl)methyl]-3-pyridinyl]-2-pyrimidin-2-ylphenyl]carbamimidoyl]urea?

The IUPAC name of 1-ethyl-3-[N'-[4-[6-[(4-propanoylpiperazin-1-yl)methyl]-3-pyridinyl]-2-pyrimidin-2-ylphenyl]carbamimidoyl]urea (CID 143191099) is 1-ethyl-3-[N'-[4-[6-[(4-propanoylpiperazin-1-yl)methyl]-3-pyridinyl]-2-pyrimidin-2-ylphenyl]carbamimidoyl]urea.

What is the SMILES notation for 1-ethyl-3-[N'-[4-[6-[(4-propanoylpiperazin-1-yl)methyl]-3-pyridinyl]-2-pyrimidin-2-ylphenyl]carbamimidoyl]urea?

The canonical SMILES for 1-ethyl-3-[N'-[4-[6-[(4-propanoylpiperazin-1-yl)methyl]-3-pyridinyl]-2-pyrimidin-2-ylphenyl]carbamimidoyl]urea is CCNC(=O)N/C(N)=N/c1ccc(-c2ccc(CN3CCN(C(=O)CC)CC3)nc2)cc1-c1ncccn1.

What is the InChIKey of 1-ethyl-3-[N'-[4-[6-[(4-propanoylpiperazin-1-yl)methyl]-3-pyridinyl]-2-pyrimidin-2-ylphenyl]carbamimidoyl]urea?

The InChIKey is PYQRGXOCSXJHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O2/c1-3-24(37)36-14-12-35(13-15-36)18-21-8-6-20(17-32-21)19-7-9-23(33-26(28)34-27(38)29-4-2)22(16-19)25-30-10-5-11-31-25/h5-11,16-17H,3-4,12-15,18H2,1-2H3,(H4,28,29,33,34,38).

What are the key properties of 1-ethyl-3-[N'-[4-[6-[(4-propanoylpiperazin-1-yl)methyl]-3-pyridinyl]-2-pyrimidin-2-ylphenyl]carbamimidoyl]urea?

1-ethyl-3-[N'-[4-[6-[(4-propanoylpiperazin-1-yl)methyl]-3-pyridinyl]-2-pyrimidin-2-ylphenyl]carbamimidoyl]urea has a molecular weight of 515.62 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[N'-[4-[6-[(4-propanoylpiperazin-1-yl)methyl]-3-pyridinyl]-2-pyrimidin-2-ylphenyl]carbamimidoyl]urea is sourced from PubChem (CID 143191099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).