N-[3-[[5-cyclopropyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

C23H28N6O2 — CID 59225245

IUPACN-[3-[[5-cyclopropyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESO=C1NCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)ccc21
InChIInChI=1S/C23H28N6O2/c30-21(15-3-1-4-15)25-10-2-9-24-20-19(14-5-6-14)13-27-23(29-20)28-17-7-8-18-16(11-17)12-26-22(18)31/h7-8,11,13-15H,1-6,9-10,12H2,(H,25,30)(H,26,31)(H2,24,27,28,29)
InChIKeyOEVNSESVJAGHMS-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.06
Rot. Bonds9

About N-[3-[[5-cyclopropyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

N-[3-[[5-cyclopropyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (PubChem CID 59225245) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N-[3-[[5-cyclopropyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[5-cyclopropyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
PubChem CID59225245
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC NameN-[3-[[5-cyclopropyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESO=C1NCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)ccc21
InChIInChI=1S/C23H28N6O2/c30-21(15-3-1-4-15)25-10-2-9-24-20-19(14-5-6-14)13-27-23(29-20)28-17-7-8-18-16(11-17)12-26-22(18)31/h7-8,11,13-15H,1-6,9-10,12H2,(H,25,30)(H,26,31)(H2,24,27,28,29)
InChIKeyOEVNSESVJAGHMS-UHFFFAOYSA-N
XLogP3.06
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.06
H-Bond Donors ≤ 54
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-[[5-cyclopropyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225340
N-[3-[[2-(3-aminoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 68622276
N-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225381
N-[3-[[5-cyclopropyl-2-[(1-hydroxy-2-methylisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 90713881
N-[3-[[2-[3-[(cyclopentylmethylamino)methyl]anilino]-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 91336501
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-[[5-cyclopropyl-2-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225261
N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 155414774
N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225307
3-[[5-cyclopropyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]propanamide
CID 68622908
3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide
CID 68623099
3-[[5-cyclopropyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]propanamide
CID 68624018

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-cyclopropyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[5-cyclopropyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (CID 59225245) is N-[3-[[5-cyclopropyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[5-cyclopropyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[5-cyclopropyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is O=C1NCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)ccc21.
What is the InChIKey of N-[3-[[5-cyclopropyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The InChIKey is OEVNSESVJAGHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c30-21(15-3-1-4-15)25-10-2-9-24-20-19(14-5-6-14)13-27-23(29-20)28-17-7-8-18-16(11-17)12-26-22(18)31/h7-8,11,13-15H,1-6,9-10,12H2,(H,25,30)(H,26,31)(H2,24,27,28,29).
What are the key properties of N-[3-[[5-cyclopropyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
N-[3-[[5-cyclopropyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide has a molecular weight of 420.52 g/mol, XLogP of 3.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-cyclopropyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 59225245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).