3-[[4-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide

C23H24FN7O3 — CID 163209615

IUPAC3-[[4-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
SMILESO=C(NC1CCCNC1)c1cccc(Nc2ncc([N+](=O)[O-])c(NCc3cccc(F)c3)n2)c1
InChIInChI=1S/C23H24FN7O3/c24-17-6-1-4-15(10-17)12-26-21-20(31(33)34)14-27-23(30-21)29-18-7-2-5-16(11-18)22(32)28-19-8-3-9-25-13-19/h1-2,4-7,10-11,14,19,25H,3,8-9,12-13H2,(H,28,32)(H2,26,27,29,30)
InChIKeyNZFWCDSKSCNQNO-UHFFFAOYSA-N
MW465.49 g/mol
LogP3.36
Rot. Bonds8

About 3-[[4-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide

3-[[4-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide (PubChem CID 163209615) has the molecular formula C23H24FN7O3 and a molecular weight of 465.49 g/mol. Its IUPAC name is 3-[[4-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide.

Molecular Properties

Compound Name3-[[4-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
PubChem CID163209615
Molecular FormulaC23H24FN7O3
Molecular Weight465.49 g/mol
Exact Mass465.19
IUPAC Name3-[[4-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
SMILESO=C(NC1CCCNC1)c1cccc(Nc2ncc([N+](=O)[O-])c(NCc3cccc(F)c3)n2)c1
InChIInChI=1S/C23H24FN7O3/c24-17-6-1-4-15(10-17)12-26-21-20(31(33)34)14-27-23(30-21)29-18-7-2-5-16(11-18)22(32)28-19-8-3-9-25-13-19/h1-2,4-7,10-11,14,19,25H,3,8-9,12-13H2,(H,28,32)(H2,26,27,29,30)
InChIKeyNZFWCDSKSCNQNO-UHFFFAOYSA-N
XLogP3.36
TPSA134.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[4-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
The IUPAC name of 3-[[4-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide (CID 163209615) is 3-[[4-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide.
What is the SMILES notation for 3-[[4-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
The canonical SMILES for 3-[[4-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide is O=C(NC1CCCNC1)c1cccc(Nc2ncc([N+](=O)[O-])c(NCc3cccc(F)c3)n2)c1.
What is the InChIKey of 3-[[4-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
The InChIKey is NZFWCDSKSCNQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O3/c24-17-6-1-4-15(10-17)12-26-21-20(31(33)34)14-27-23(30-21)29-18-7-2-5-16(11-18)22(32)28-19-8-3-9-25-13-19/h1-2,4-7,10-11,14,19,25H,3,8-9,12-13H2,(H,28,32)(H2,26,27,29,30).
What are the key properties of 3-[[4-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
3-[[4-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide has a molecular weight of 465.49 g/mol, XLogP of 3.36, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide is sourced from PubChem (CID 163209615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).