N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-N-(thiophen-2-ylmethyl)formamide

C23H21N7O3S — CID 87779068

IUPACN-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-N-(thiophen-2-ylmethyl)formamide
SMILESO=CN(Cc1cccs1)c1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1
InChIInChI=1S/C23H21N7O3S/c31-16-29(15-20-2-1-13-34-20)18-5-3-17(4-6-18)21-9-10-25-23(28-21)26-12-11-24-22-8-7-19(14-27-22)30(32)33/h1-10,13-14,16H,11-12,15H2,(H,24,27)(H,25,26,28)
InChIKeyGMZPRNUMZIMIRN-UHFFFAOYSA-N
MW475.53 g/mol
LogP4.20
Rot. Bonds11

About N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-N-(thiophen-2-ylmethyl)formamide

N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-N-(thiophen-2-ylmethyl)formamide (PubChem CID 87779068) has the molecular formula C23H21N7O3S and a molecular weight of 475.53 g/mol. Its IUPAC name is N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-N-(thiophen-2-ylmethyl)formamide.

Molecular Properties

Compound NameN-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-N-(thiophen-2-ylmethyl)formamide
PubChem CID87779068
Molecular FormulaC23H21N7O3S
Molecular Weight475.53 g/mol
Exact Mass475.14
IUPAC NameN-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-N-(thiophen-2-ylmethyl)formamide
SMILESO=CN(Cc1cccs1)c1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1
InChIInChI=1S/C23H21N7O3S/c31-16-29(15-20-2-1-13-34-20)18-5-3-17(4-6-18)21-9-10-25-23(28-21)26-12-11-24-22-8-7-19(14-27-22)30(32)33/h1-10,13-14,16H,11-12,15H2,(H,24,27)(H,25,26,28)
InChIKeyGMZPRNUMZIMIRN-UHFFFAOYSA-N
XLogP4.20
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

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Related Compounds

4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide
CID 22142855
1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 57019058
N'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide
CID 87938588
N-[(3,5-dichlorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide
CID 22142687
N-[(3,4-difluorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide
CID 22142708
N'-(5-ethyl-4-pyridin-4-ylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 157358571
N-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide
CID 91542721
N'-[4-(benzimidazol-1-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 129086145
5-nitro-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
CID 61146262
ethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142471
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
N'-[4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 67564146

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-N-(thiophen-2-ylmethyl)formamide?
The IUPAC name of N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-N-(thiophen-2-ylmethyl)formamide (CID 87779068) is N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-N-(thiophen-2-ylmethyl)formamide.
What is the SMILES notation for N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-N-(thiophen-2-ylmethyl)formamide?
The canonical SMILES for N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-N-(thiophen-2-ylmethyl)formamide is O=CN(Cc1cccs1)c1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1.
What is the InChIKey of N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-N-(thiophen-2-ylmethyl)formamide?
The InChIKey is GMZPRNUMZIMIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O3S/c31-16-29(15-20-2-1-13-34-20)18-5-3-17(4-6-18)21-9-10-25-23(28-21)26-12-11-24-22-8-7-19(14-27-22)30(32)33/h1-10,13-14,16H,11-12,15H2,(H,24,27)(H,25,26,28).
What are the key properties of N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-N-(thiophen-2-ylmethyl)formamide?
N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-N-(thiophen-2-ylmethyl)formamide has a molecular weight of 475.53 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-N-(thiophen-2-ylmethyl)formamide is sourced from PubChem (CID 87779068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).