(1S,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]ethylamino]bicyclo[2.2.1]heptane-2-carboxamide

C25H32ClFN8O4 — CID 86659790

About (1S,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]ethylamino]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]ethylamino]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 86659790) has the molecular formula C25H32ClFN8O4 and a molecular weight of 563.03 g/mol. Its IUPAC name is (1S,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]ethylamino]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]ethylamino]bicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 86659790
• Molecular Formula: C25H32ClFN8O4
• Molecular Weight: 563.03 g/mol
• Exact Mass: 562.22
• IUPAC Name: (1S,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]ethylamino]bicyclo[2.2.1]heptane-2-carboxamide
• SMILES: CN1CCN(c2ccc([N+](=O)[O-])cc2OCCN[C@@H]2C[C@@H]3C[C@H]2[C@@H](Nc2nc(Cl)ncc2F)[C@H]3C(N)=O)CC1
• InChI: InChI=1S/C25H32ClFN8O4/c1-33-5-7-34(8-6-33)19-3-2-15(35(37)38)12-20(19)39-9-4-29-18-11-14-10-16(18)22(21(14)23(28)36)31-24-17(27)13-30-25(26)32-24/h2-3,12-14,16,18,21-22,29H,4-11H2,1H3,(H2,28,36)(H,30,31,32)/t14-,16+,18+,21-,22+/m0/s1
• InChIKey: IZGRPNMAJDIFOH-ZWMGUCMKSA-N
• XLogP: 1.89
• TPSA: 151.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.03
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (1S,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]ethylamino]bicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of (1S,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]ethylamino]bicyclo[2.2.1]heptane-2-carboxamide (CID 86659790) is (1S,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]ethylamino]bicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for (1S,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]ethylamino]bicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for (1S,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]ethylamino]bicyclo[2.2.1]heptane-2-carboxamide is CN1CCN(c2ccc([N+](=O)[O-])cc2OCCN[C@@H]2C[C@@H]3C[C@H]2[C@@H](Nc2nc(Cl)ncc2F)[C@H]3C(N)=O)CC1.

What is the InChIKey of (1S,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]ethylamino]bicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is IZGRPNMAJDIFOH-ZWMGUCMKSA-N. The full InChI is InChI=1S/C25H32ClFN8O4/c1-33-5-7-34(8-6-33)19-3-2-15(35(37)38)12-20(19)39-9-4-29-18-11-14-10-16(18)22(21(14)23(28)36)31-24-17(27)13-30-25(26)32-24/h2-3,12-14,16,18,21-22,29H,4-11H2,1H3,(H2,28,36)(H,30,31,32)/t14-,16+,18+,21-,22+/m0/s1.

What are the key properties of (1S,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]ethylamino]bicyclo[2.2.1]heptane-2-carboxamide?

(1S,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]ethylamino]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 563.03 g/mol, XLogP of 1.89, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]ethylamino]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 86659790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).