N-[3-[[4-[2-(3-chloro-N-methylanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]amino]propyl]acetamide

C22H25ClN6O — CID 24990529

IUPACN-[3-[[4-[2-(3-chloro-N-methylanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]amino]propyl]acetamide
SMILESCC(=O)NCCCNc1nccc(-c2ccnc(N(C)c3cccc(Cl)c3)n2)c1C
InChIInChI=1S/C22H25ClN6O/c1-15-19(8-12-26-21(15)25-11-5-10-24-16(2)30)20-9-13-27-22(28-20)29(3)18-7-4-6-17(23)14-18/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,24,30)(H,25,26)
InChIKeyZNDYRZRVIPJGMM-UHFFFAOYSA-N
MW424.94 g/mol
LogP4.21
Rot. Bonds8

About N-[3-[[4-[2-(3-chloro-N-methylanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]amino]propyl]acetamide

N-[3-[[4-[2-(3-chloro-N-methylanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]amino]propyl]acetamide (PubChem CID 24990529) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is N-[3-[[4-[2-(3-chloro-N-methylanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]amino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-[2-(3-chloro-N-methylanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]amino]propyl]acetamide
PubChem CID24990529
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC NameN-[3-[[4-[2-(3-chloro-N-methylanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]amino]propyl]acetamide
SMILESCC(=O)NCCCNc1nccc(-c2ccnc(N(C)c3cccc(Cl)c3)n2)c1C
InChIInChI=1S/C22H25ClN6O/c1-15-19(8-12-26-21(15)25-11-5-10-24-16(2)30)20-9-13-27-22(28-20)29(3)18-7-4-6-17(23)14-18/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,24,30)(H,25,26)
InChIKeyZNDYRZRVIPJGMM-UHFFFAOYSA-N
XLogP4.21
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[2-(3-chloro-N-methylanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]amino]propyl]acetamide?
The IUPAC name of N-[3-[[4-[2-(3-chloro-N-methylanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]amino]propyl]acetamide (CID 24990529) is N-[3-[[4-[2-(3-chloro-N-methylanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]amino]propyl]acetamide.
What is the SMILES notation for N-[3-[[4-[2-(3-chloro-N-methylanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]amino]propyl]acetamide?
The canonical SMILES for N-[3-[[4-[2-(3-chloro-N-methylanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]amino]propyl]acetamide is CC(=O)NCCCNc1nccc(-c2ccnc(N(C)c3cccc(Cl)c3)n2)c1C.
What is the InChIKey of N-[3-[[4-[2-(3-chloro-N-methylanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]amino]propyl]acetamide?
The InChIKey is ZNDYRZRVIPJGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O/c1-15-19(8-12-26-21(15)25-11-5-10-24-16(2)30)20-9-13-27-22(28-20)29(3)18-7-4-6-17(23)14-18/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,24,30)(H,25,26).
What are the key properties of N-[3-[[4-[2-(3-chloro-N-methylanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]amino]propyl]acetamide?
N-[3-[[4-[2-(3-chloro-N-methylanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]amino]propyl]acetamide has a molecular weight of 424.94 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[2-(3-chloro-N-methylanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]amino]propyl]acetamide is sourced from PubChem (CID 24990529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).