5-nitro-N-[2-[[[4-(4-nitrophenyl)pyrimidin-2-yl]-[2-(pyridin-2-ylamino)ethyl]amino]-(4-pyrazin-2-ylpyrimidin-2-yl)amino]ethyl]pyridin-2-amine

C32H28N14O4 — CID 87938674

About 5-nitro-N-[2-[[[4-(4-nitrophenyl)pyrimidin-2-yl]-[2-(pyridin-2-ylamino)ethyl]amino]-(4-pyrazin-2-ylpyrimidin-2-yl)amino]ethyl]pyridin-2-amine

5-nitro-N-[2-[[[4-(4-nitrophenyl)pyrimidin-2-yl]-[2-(pyridin-2-ylamino)ethyl]amino]-(4-pyrazin-2-ylpyrimidin-2-yl)amino]ethyl]pyridin-2-amine (PubChem CID 87938674) has the molecular formula C32H28N14O4 and a molecular weight of 672.67 g/mol. Its IUPAC name is 5-nitro-N-[2-[[[4-(4-nitrophenyl)pyrimidin-2-yl]-[2-(pyridin-2-ylamino)ethyl]amino]-(4-pyrazin-2-ylpyrimidin-2-yl)amino]ethyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-nitro-N-[2-[[[4-(4-nitrophenyl)pyrimidin-2-yl]-[2-(pyridin-2-ylamino)ethyl]amino]-(4-pyrazin-2-ylpyrimidin-2-yl)amino]ethyl]pyridin-2-amine
• PubChem CID: 87938674
• Molecular Formula: C32H28N14O4
• Molecular Weight: 672.67 g/mol
• Exact Mass: 672.24
• IUPAC Name: 5-nitro-N-[2-[[[4-(4-nitrophenyl)pyrimidin-2-yl]-[2-(pyridin-2-ylamino)ethyl]amino]-(4-pyrazin-2-ylpyrimidin-2-yl)amino]ethyl]pyridin-2-amine
• SMILES: O=[N+]([O-])c1ccc(-c2ccnc(N(CCNc3ccccn3)N(CCNc3ccc([N+](=O)[O-])cn3)c3nccc(-c4cnccn4)n3)n2)cc1
• InChI: InChI=1S/C32H28N14O4/c47-45(48)24-6-4-23(5-7-24)26-10-13-38-31(41-26)43(19-17-36-29-3-1-2-12-35-29)44(20-18-37-30-9-8-25(21-40-30)46(49)50)32-39-14-11-27(42-32)28-22-33-15-16-34-28/h1-16,21-22H,17-20H2,(H,35,36)(H,37,40)
• InChIKey: XVFQEUHAIBMLPB-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 219.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.67
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[2-[[[4-(4-nitrophenyl)pyrimidin-2-yl]-[2-(pyridin-2-ylamino)ethyl]amino]-(4-pyrazin-2-ylpyrimidin-2-yl)amino]ethyl]pyridin-2-amine?

The IUPAC name of 5-nitro-N-[2-[[[4-(4-nitrophenyl)pyrimidin-2-yl]-[2-(pyridin-2-ylamino)ethyl]amino]-(4-pyrazin-2-ylpyrimidin-2-yl)amino]ethyl]pyridin-2-amine (CID 87938674) is 5-nitro-N-[2-[[[4-(4-nitrophenyl)pyrimidin-2-yl]-[2-(pyridin-2-ylamino)ethyl]amino]-(4-pyrazin-2-ylpyrimidin-2-yl)amino]ethyl]pyridin-2-amine.

What is the SMILES notation for 5-nitro-N-[2-[[[4-(4-nitrophenyl)pyrimidin-2-yl]-[2-(pyridin-2-ylamino)ethyl]amino]-(4-pyrazin-2-ylpyrimidin-2-yl)amino]ethyl]pyridin-2-amine?

The canonical SMILES for 5-nitro-N-[2-[[[4-(4-nitrophenyl)pyrimidin-2-yl]-[2-(pyridin-2-ylamino)ethyl]amino]-(4-pyrazin-2-ylpyrimidin-2-yl)amino]ethyl]pyridin-2-amine is O=[N+]([O-])c1ccc(-c2ccnc(N(CCNc3ccccn3)N(CCNc3ccc([N+](=O)[O-])cn3)c3nccc(-c4cnccn4)n3)n2)cc1.

What is the InChIKey of 5-nitro-N-[2-[[[4-(4-nitrophenyl)pyrimidin-2-yl]-[2-(pyridin-2-ylamino)ethyl]amino]-(4-pyrazin-2-ylpyrimidin-2-yl)amino]ethyl]pyridin-2-amine?

The InChIKey is XVFQEUHAIBMLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N14O4/c47-45(48)24-6-4-23(5-7-24)26-10-13-38-31(41-26)43(19-17-36-29-3-1-2-12-35-29)44(20-18-37-30-9-8-25(21-40-30)46(49)50)32-39-14-11-27(42-32)28-22-33-15-16-34-28/h1-16,21-22H,17-20H2,(H,35,36)(H,37,40).

What are the key properties of 5-nitro-N-[2-[[[4-(4-nitrophenyl)pyrimidin-2-yl]-[2-(pyridin-2-ylamino)ethyl]amino]-(4-pyrazin-2-ylpyrimidin-2-yl)amino]ethyl]pyridin-2-amine?

5-nitro-N-[2-[[[4-(4-nitrophenyl)pyrimidin-2-yl]-[2-(pyridin-2-ylamino)ethyl]amino]-(4-pyrazin-2-ylpyrimidin-2-yl)amino]ethyl]pyridin-2-amine has a molecular weight of 672.67 g/mol, XLogP of 4.45, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-N-[2-[[[4-(4-nitrophenyl)pyrimidin-2-yl]-[2-(pyridin-2-ylamino)ethyl]amino]-(4-pyrazin-2-ylpyrimidin-2-yl)amino]ethyl]pyridin-2-amine is sourced from PubChem (CID 87938674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).