4-[4-[[5-amino-4-[N-amino-4-[3-(1,3-dioxoisoindol-2-yl)propoxy]anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]butanoic acid;ethane

C30H35N9O5 — CID 144742924

About 4-[4-[[5-amino-4-[N-amino-4-[3-(1,3-dioxoisoindol-2-yl)propoxy]anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]butanoic acid;ethane

4-[4-[[5-amino-4-[N-amino-4-[3-(1,3-dioxoisoindol-2-yl)propoxy]anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]butanoic acid;ethane (PubChem CID 144742924) has the molecular formula C30H35N9O5 and a molecular weight of 601.67 g/mol. Its IUPAC name is 4-[4-[[5-amino-4-[N-amino-4-[3-(1,3-dioxoisoindol-2-yl)propoxy]anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]butanoic acid;ethane.

Molecular Properties

• Compound Name: 4-[4-[[5-amino-4-[N-amino-4-[3-(1,3-dioxoisoindol-2-yl)propoxy]anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]butanoic acid;ethane
• PubChem CID: 144742924
• Molecular Formula: C30H35N9O5
• Molecular Weight: 601.67 g/mol
• Exact Mass: 601.28
• IUPAC Name: 4-[4-[[5-amino-4-[N-amino-4-[3-(1,3-dioxoisoindol-2-yl)propoxy]anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]butanoic acid;ethane
• SMILES: CC.Nc1cnc(Nc2cnn(CCCC(=O)O)c2)nc1N(N)c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C28H29N9O5.C2H6/c29-23-16-31-28(33-18-15-32-35(17-18)12-3-7-24(38)39)34-25(23)37(30)19-8-10-20(11-9-19)42-14-4-13-36-26(40)21-5-1-2-6-22(21)27(36)41;1-2/h1-2,5-6,8-11,15-17H,3-4,7,12-14,29-30H2,(H,38,39)(H,31,33,34);1-2H3
• InChIKey: YNBZBNLOOSJNHE-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 194.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.67
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-amino-4-[N-amino-4-[3-(1,3-dioxoisoindol-2-yl)propoxy]anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]butanoic acid;ethane?

The IUPAC name of 4-[4-[[5-amino-4-[N-amino-4-[3-(1,3-dioxoisoindol-2-yl)propoxy]anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]butanoic acid;ethane (CID 144742924) is 4-[4-[[5-amino-4-[N-amino-4-[3-(1,3-dioxoisoindol-2-yl)propoxy]anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]butanoic acid;ethane.

What is the SMILES notation for 4-[4-[[5-amino-4-[N-amino-4-[3-(1,3-dioxoisoindol-2-yl)propoxy]anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]butanoic acid;ethane?

The canonical SMILES for 4-[4-[[5-amino-4-[N-amino-4-[3-(1,3-dioxoisoindol-2-yl)propoxy]anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]butanoic acid;ethane is CC.Nc1cnc(Nc2cnn(CCCC(=O)O)c2)nc1N(N)c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of 4-[4-[[5-amino-4-[N-amino-4-[3-(1,3-dioxoisoindol-2-yl)propoxy]anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]butanoic acid;ethane?

The InChIKey is YNBZBNLOOSJNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O5.C2H6/c29-23-16-31-28(33-18-15-32-35(17-18)12-3-7-24(38)39)34-25(23)37(30)19-8-10-20(11-9-19)42-14-4-13-36-26(40)21-5-1-2-6-22(21)27(36)41;1-2/h1-2,5-6,8-11,15-17H,3-4,7,12-14,29-30H2,(H,38,39)(H,31,33,34);1-2H3.

What are the key properties of 4-[4-[[5-amino-4-[N-amino-4-[3-(1,3-dioxoisoindol-2-yl)propoxy]anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]butanoic acid;ethane?

4-[4-[[5-amino-4-[N-amino-4-[3-(1,3-dioxoisoindol-2-yl)propoxy]anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]butanoic acid;ethane has a molecular weight of 601.67 g/mol, XLogP of 3.97, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-amino-4-[N-amino-4-[3-(1,3-dioxoisoindol-2-yl)propoxy]anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]butanoic acid;ethane is sourced from PubChem (CID 144742924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).