4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-5-(piperazine-1-carbonyl)pyrimidin-4-yl]benzonitrile

C23H23N9O3 — CID 22142667

IUPAC4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-5-(piperazine-1-carbonyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)N2CCNCC2)cc1
InChIInChI=1S/C23H23N9O3/c24-13-16-1-3-17(4-2-16)21-19(22(33)31-11-9-25-10-12-31)15-29-23(30-21)27-8-7-26-20-6-5-18(14-28-20)32(34)35/h1-6,14-15,25H,7-12H2,(H,26,28)(H,27,29,30)
InChIKeyRPLCDJLYABRXED-UHFFFAOYSA-N
MW473.50 g/mol
LogP1.89
Rot. Bonds8

About 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-5-(piperazine-1-carbonyl)pyrimidin-4-yl]benzonitrile

4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-5-(piperazine-1-carbonyl)pyrimidin-4-yl]benzonitrile (PubChem CID 22142667) has the molecular formula C23H23N9O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-5-(piperazine-1-carbonyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-5-(piperazine-1-carbonyl)pyrimidin-4-yl]benzonitrile
PubChem CID22142667
Molecular FormulaC23H23N9O3
Molecular Weight473.50 g/mol
Exact Mass473.19
IUPAC Name4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-5-(piperazine-1-carbonyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)N2CCNCC2)cc1
InChIInChI=1S/C23H23N9O3/c24-13-16-1-3-17(4-2-16)21-19(22(33)31-11-9-25-10-12-31)15-29-23(30-21)27-8-7-26-20-6-5-18(14-28-20)32(34)35/h1-6,14-15,25H,7-12H2,(H,26,28)(H,27,29,30)
InChIKeyRPLCDJLYABRXED-UHFFFAOYSA-N
XLogP1.89
TPSA162.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-5-(piperazine-1-carbonyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-5-(piperazine-1-carbonyl)pyrimidin-4-yl]benzonitrile (CID 22142667) is 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-5-(piperazine-1-carbonyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-5-(piperazine-1-carbonyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-5-(piperazine-1-carbonyl)pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)N2CCNCC2)cc1.
What is the InChIKey of 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-5-(piperazine-1-carbonyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is RPLCDJLYABRXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9O3/c24-13-16-1-3-17(4-2-16)21-19(22(33)31-11-9-25-10-12-31)15-29-23(30-21)27-8-7-26-20-6-5-18(14-28-20)32(34)35/h1-6,14-15,25H,7-12H2,(H,26,28)(H,27,29,30).
What are the key properties of 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-5-(piperazine-1-carbonyl)pyrimidin-4-yl]benzonitrile?
4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-5-(piperazine-1-carbonyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 473.50 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-5-(piperazine-1-carbonyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 22142667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).