N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide

C23H23ClN8O4 — CID 58893671

IUPACN-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide
SMILESCN(C)C(=O)C(CNC(=O)C(=O)Nc1ccc(Cl)cn1)NC(=O)c1ccc(-c2cnc(N)nc2)cc1
InChIInChI=1S/C23H23ClN8O4/c1-32(2)22(36)17(12-27-20(34)21(35)31-18-8-7-16(24)11-26-18)30-19(33)14-5-3-13(4-6-14)15-9-28-23(25)29-10-15/h3-11,17H,12H2,1-2H3,(H,27,34)(H,30,33)(H2,25,28,29)(H,26,31,35)
InChIKeyBIYRPLVCFKOMGW-UHFFFAOYSA-N
MW510.94 g/mol
LogP0.72
Rot. Bonds7

About N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide

N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide (PubChem CID 58893671) has the molecular formula C23H23ClN8O4 and a molecular weight of 510.94 g/mol. Its IUPAC name is N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide.

Molecular Properties

Compound NameN-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide
PubChem CID58893671
Molecular FormulaC23H23ClN8O4
Molecular Weight510.94 g/mol
Exact Mass510.15
IUPAC NameN-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide
SMILESCN(C)C(=O)C(CNC(=O)C(=O)Nc1ccc(Cl)cn1)NC(=O)c1ccc(-c2cnc(N)nc2)cc1
InChIInChI=1S/C23H23ClN8O4/c1-32(2)22(36)17(12-27-20(34)21(35)31-18-8-7-16(24)11-26-18)30-19(33)14-5-3-13(4-6-14)15-9-28-23(25)29-10-15/h3-11,17H,12H2,1-2H3,(H,27,34)(H,30,33)(H2,25,28,29)(H,26,31,35)
InChIKeyBIYRPLVCFKOMGW-UHFFFAOYSA-N
XLogP0.72
TPSA172.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.94
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]-3-oxopropyl]oxamide
CID 58893832
N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-3-oxo-2-[(4-pyridin-3-ylbenzoyl)amino]propyl]oxamide
CID 58893800
N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-3-oxo-2-[(5-pyridin-4-yl-1,3-thiazole-2-carbonyl)amino]propyl]oxamide
CID 58893867
N'-(5-chloro-2-pyridinyl)-N-[3-(dimethylamino)-3-oxo-2-(thieno[3,2-b]pyridine-2-carbonylamino)propyl]oxamide
CID 58893847
4-chloro-N-[1-[(5-chloro-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 43019519
N'-(5-chloro-2-pyridinyl)-N-[3-[methoxy(methyl)amino]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide
CID 10346231
tert-butyl N-[(2S)-3-(dimethylamino)-3-oxo-2-[(4-pyridin-4-ylbenzoyl)amino]propyl]carbamate
CID 58893971
N-(5-chloro-2-pyridinyl)-4-(propanoylamino)benzamide
CID 2988082
[(2S)-3-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 69481837
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 4266452
N-(5-chloro-2-pyridinyl)-4-propan-2-yloxybenzamide
CID 33327699
tert-butyl N-[(2S)-1-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate
CID 140514569

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide?
The IUPAC name of N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide (CID 58893671) is N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide.
What is the SMILES notation for N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide?
The canonical SMILES for N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide is CN(C)C(=O)C(CNC(=O)C(=O)Nc1ccc(Cl)cn1)NC(=O)c1ccc(-c2cnc(N)nc2)cc1.
What is the InChIKey of N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide?
The InChIKey is BIYRPLVCFKOMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN8O4/c1-32(2)22(36)17(12-27-20(34)21(35)31-18-8-7-16(24)11-26-18)30-19(33)14-5-3-13(4-6-14)15-9-28-23(25)29-10-15/h3-11,17H,12H2,1-2H3,(H,27,34)(H,30,33)(H2,25,28,29)(H,26,31,35).
What are the key properties of N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide?
N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide has a molecular weight of 510.94 g/mol, XLogP of 0.72, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide is sourced from PubChem (CID 58893671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).