N-[3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-(methylamino)-3-pyridinyl]amino]propyl]acetamide

C21H24ClN7O — CID 59200669

IUPACN-[3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-(methylamino)-3-pyridinyl]amino]propyl]acetamide
SMILESCNc1nccc(-c2ccnc(Nc3cccc(Cl)c3)n2)c1NCCCNC(C)=O
InChIInChI=1S/C21H24ClN7O/c1-14(30)24-9-4-10-25-19-17(7-11-26-20(19)23-2)18-8-12-27-21(29-18)28-16-6-3-5-15(22)13-16/h3,5-8,11-13,25H,4,9-10H2,1-2H3,(H,23,26)(H,24,30)(H,27,28,29)
InChIKeyOYKGKLINYJNVJQ-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.92
Rot. Bonds9

About N-[3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-(methylamino)-3-pyridinyl]amino]propyl]acetamide

N-[3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-(methylamino)-3-pyridinyl]amino]propyl]acetamide (PubChem CID 59200669) has the molecular formula C21H24ClN7O and a molecular weight of 425.92 g/mol. Its IUPAC name is N-[3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-(methylamino)-3-pyridinyl]amino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-(methylamino)-3-pyridinyl]amino]propyl]acetamide
PubChem CID59200669
Molecular FormulaC21H24ClN7O
Molecular Weight425.92 g/mol
Exact Mass425.17
IUPAC NameN-[3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-(methylamino)-3-pyridinyl]amino]propyl]acetamide
SMILESCNc1nccc(-c2ccnc(Nc3cccc(Cl)c3)n2)c1NCCCNC(C)=O
InChIInChI=1S/C21H24ClN7O/c1-14(30)24-9-4-10-25-19-17(7-11-26-20(19)23-2)18-8-12-27-21(29-18)28-16-6-3-5-15(22)13-16/h3,5-8,11-13,25H,4,9-10H2,1-2H3,(H,23,26)(H,24,30)(H,27,28,29)
InChIKeyOYKGKLINYJNVJQ-UHFFFAOYSA-N
XLogP3.92
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[3-[4-(3-chloroanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propyl]acetamide
CID 59200672
N-[3-[[4-[2-(3-chloro-N-methylanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]amino]propyl]acetamide
CID 24990529
N'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethane-1,2-diamine
CID 24986837
4-(2-chloro-3-methyl-4-pyridinyl)-N-(3-chlorophenyl)pyrimidin-2-amine
CID 24990163
N-(3-chlorophenyl)-4-[2-(3-imidazol-1-ylpropylamino)-3-methyl-4-pyridinyl]pyrimidin-2-amine
CID 24991254
1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone
CID 67365361
N'-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]-N,N'-dimethylpropane-1,3-diamine
CID 24990525
N-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine
CID 11957767
4-(3-amino-4-pyridinyl)-N-(3-chlorophenyl)pyrimidin-2-amine
CID 24990162
1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide
CID 19689591
N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112903681
2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 24961390

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-(methylamino)-3-pyridinyl]amino]propyl]acetamide?
The IUPAC name of N-[3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-(methylamino)-3-pyridinyl]amino]propyl]acetamide (CID 59200669) is N-[3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-(methylamino)-3-pyridinyl]amino]propyl]acetamide.
What is the SMILES notation for N-[3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-(methylamino)-3-pyridinyl]amino]propyl]acetamide?
The canonical SMILES for N-[3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-(methylamino)-3-pyridinyl]amino]propyl]acetamide is CNc1nccc(-c2ccnc(Nc3cccc(Cl)c3)n2)c1NCCCNC(C)=O.
What is the InChIKey of N-[3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-(methylamino)-3-pyridinyl]amino]propyl]acetamide?
The InChIKey is OYKGKLINYJNVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O/c1-14(30)24-9-4-10-25-19-17(7-11-26-20(19)23-2)18-8-12-27-21(29-18)28-16-6-3-5-15(22)13-16/h3,5-8,11-13,25H,4,9-10H2,1-2H3,(H,23,26)(H,24,30)(H,27,28,29).
What are the key properties of N-[3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-(methylamino)-3-pyridinyl]amino]propyl]acetamide?
N-[3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-(methylamino)-3-pyridinyl]amino]propyl]acetamide has a molecular weight of 425.92 g/mol, XLogP of 3.92, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-(methylamino)-3-pyridinyl]amino]propyl]acetamide is sourced from PubChem (CID 59200669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).