N-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

C26H30N6O — CID 59225381

IUPACN-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESO=C(NCCCNc1nc(Nc2cccc(-c3ccncc3)c2)ncc1C1CC1)C1CCC1
InChIInChI=1S/C26H30N6O/c33-25(20-4-1-5-20)29-13-3-12-28-24-23(19-8-9-19)17-30-26(32-24)31-22-7-2-6-21(16-22)18-10-14-27-15-11-18/h2,6-7,10-11,14-17,19-20H,1,3-5,8-9,12-13H2,(H,29,33)(H2,28,30,31,32)
InChIKeyPQBYWULYHIRFMB-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.88
Rot. Bonds10

About N-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

N-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (PubChem CID 59225381) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is N-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
PubChem CID59225381
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC NameN-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESO=C(NCCCNc1nc(Nc2cccc(-c3ccncc3)c2)ncc1C1CC1)C1CCC1
InChIInChI=1S/C26H30N6O/c33-25(20-4-1-5-20)29-13-3-12-28-24-23(19-8-9-19)17-30-26(32-24)31-22-7-2-6-21(16-22)18-10-14-27-15-11-18/h2,6-7,10-11,14-17,19-20H,1,3-5,8-9,12-13H2,(H,29,33)(H2,28,30,31,32)
InChIKeyPQBYWULYHIRFMB-UHFFFAOYSA-N
XLogP4.88
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[2-(3-aminoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 68622276
N-[3-[[2-[3-[(cyclopentylmethylamino)methyl]anilino]-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 91336501
N-[3-[[5-cyclopropyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225340
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-[(1-hydroxy-2-methylisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 90713881
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-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225307
3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide
CID 68623099
N-[3-[[5-cyclopropyl-2-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225261
N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 122186227
N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid
CID 68623449
[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 68622905

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (CID 59225381) is N-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is O=C(NCCCNc1nc(Nc2cccc(-c3ccncc3)c2)ncc1C1CC1)C1CCC1.
What is the InChIKey of N-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The InChIKey is PQBYWULYHIRFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c33-25(20-4-1-5-20)29-13-3-12-28-24-23(19-8-9-19)17-30-26(32-24)31-22-7-2-6-21(16-22)18-10-14-27-15-11-18/h2,6-7,10-11,14-17,19-20H,1,3-5,8-9,12-13H2,(H,29,33)(H2,28,30,31,32).
What are the key properties of N-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
N-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide has a molecular weight of 442.57 g/mol, XLogP of 4.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 59225381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).