N-[3-[[2-(4-acetamidoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide

C23H26N6O2S — CID 59225254

IUPACN-[3-[[2-(4-acetamidoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide
SMILESCC(=O)Nc1ccc(Nc2ncc(C3CC3)c(NCCCNC(=O)c3cccs3)n2)cc1
InChIInChI=1S/C23H26N6O2S/c1-15(30)27-17-7-9-18(10-8-17)28-23-26-14-19(16-5-6-16)21(29-23)24-11-3-12-25-22(31)20-4-2-13-32-20/h2,4,7-10,13-14,16H,3,5-6,11-12H2,1H3,(H,25,31)(H,27,30)(H2,24,26,28,29)
InChIKeyXDFFILLECMHXEB-UHFFFAOYSA-N
MW450.57 g/mol
LogP4.35
Rot. Bonds10

About N-[3-[[2-(4-acetamidoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide

N-[3-[[2-(4-acetamidoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide (PubChem CID 59225254) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is N-[3-[[2-(4-acetamidoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(4-acetamidoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide
PubChem CID59225254
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC NameN-[3-[[2-(4-acetamidoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide
SMILESCC(=O)Nc1ccc(Nc2ncc(C3CC3)c(NCCCNC(=O)c3cccs3)n2)cc1
InChIInChI=1S/C23H26N6O2S/c1-15(30)27-17-7-9-18(10-8-17)28-23-26-14-19(16-5-6-16)21(29-23)24-11-3-12-25-22(31)20-4-2-13-32-20/h2,4,7-10,13-14,16H,3,5-6,11-12H2,1H3,(H,25,31)(H,27,30)(H2,24,26,28,29)
InChIKeyXDFFILLECMHXEB-UHFFFAOYSA-N
XLogP4.35
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 54.35
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-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid
CID 68623449
N-[3-[[2-(3-aminoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 68622276
3-[[5-cyclopropyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]propanamide
CID 68622908
N-[3-(4-acetamidoanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 27648785
N-[3-[[5-cyclopropyl-2-[(1-hydroxy-2-methylisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 90713881
3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide
CID 68623099
N-[3-[(3-amino-6-methyl-2-pyridinyl)amino]propyl]thiophene-2-carboxamide
CID 82331245
N-[3-[(3-amino-4-methyl-2-pyridinyl)amino]propyl]thiophene-2-carboxamide
CID 82331271
N-[3-[[5-cyclopropyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225245
N-[3-[[5-cyclopropyl-2-[[(4Z)-4-ethylidene-3-methylidenecyclohexa-1,5-dien-1-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;ethane;ethylcyclopropane
CID 143871744
N-[3-[[2-[3-[(cyclopentylmethylamino)methyl]anilino]-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 91336501
N-[4-[[6-(dimethylamino)-3-pyridinyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 30294941

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-acetamidoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[2-(4-acetamidoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide (CID 59225254) is N-[3-[[2-(4-acetamidoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(4-acetamidoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[2-(4-acetamidoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide is CC(=O)Nc1ccc(Nc2ncc(C3CC3)c(NCCCNC(=O)c3cccs3)n2)cc1.
What is the InChIKey of N-[3-[[2-(4-acetamidoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is XDFFILLECMHXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-15(30)27-17-7-9-18(10-8-17)28-23-26-14-19(16-5-6-16)21(29-23)24-11-3-12-25-22(31)20-4-2-13-32-20/h2,4,7-10,13-14,16H,3,5-6,11-12H2,1H3,(H,25,31)(H,27,30)(H2,24,26,28,29).
What are the key properties of N-[3-[[2-(4-acetamidoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[2-(4-acetamidoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 450.57 g/mol, XLogP of 4.35, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-acetamidoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 59225254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).