N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

C21H28FN5O — CID 59225307

IUPACN-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESCC(C)c1cnc(Nc2cccc(F)c2)nc1NCCCNC(=O)C1CCC1
InChIInChI=1S/C21H28FN5O/c1-14(2)18-13-25-21(26-17-9-4-8-16(22)12-17)27-19(18)23-10-5-11-24-20(28)15-6-3-7-15/h4,8-9,12-15H,3,5-7,10-11H2,1-2H3,(H,24,28)(H2,23,25,26,27)
InChIKeyIWBSHHKFHATOAP-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.20
Rot. Bonds9

About N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (PubChem CID 59225307) has the molecular formula C21H28FN5O and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
PubChem CID59225307
Molecular FormulaC21H28FN5O
Molecular Weight385.49 g/mol
Exact Mass385.23
IUPAC NameN-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESCC(C)c1cnc(Nc2cccc(F)c2)nc1NCCCNC(=O)C1CCC1
InChIInChI=1S/C21H28FN5O/c1-14(2)18-13-25-21(26-17-9-4-8-16(22)12-17)27-19(18)23-10-5-11-24-20(28)15-6-3-7-15/h4,8-9,12-15H,3,5-7,10-11H2,1-2H3,(H,24,28)(H2,23,25,26,27)
InChIKeyIWBSHHKFHATOAP-UHFFFAOYSA-N
XLogP4.20
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[2-[3-[(cyclopentylmethylamino)methyl]anilino]-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 91336501
N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid
CID 68623449
N-[3-[[5-cyclopropyl-2-[(1-hydroxy-2-methylisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 90713881
N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 122186227
(2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide
CID 90052351
N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 155414774
N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide
CID 71450663
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-[(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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (CID 59225307) is N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is CC(C)c1cnc(Nc2cccc(F)c2)nc1NCCCNC(=O)C1CCC1.
What is the InChIKey of N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The InChIKey is IWBSHHKFHATOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O/c1-14(2)18-13-25-21(26-17-9-4-8-16(22)12-17)27-19(18)23-10-5-11-24-20(28)15-6-3-7-15/h4,8-9,12-15H,3,5-7,10-11H2,1-2H3,(H,24,28)(H2,23,25,26,27).
What are the key properties of N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide has a molecular weight of 385.49 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 59225307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).