5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-spiro[1,2-dihydroindole-3,1'-cyclobutane]-6-ylpyrimidine-2,4-diamine

C24H26FN5O2 — CID 118498484

IUPAC5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-spiro[1,2-dihydroindole-3,1'-cyclobutane]-6-ylpyrimidine-2,4-diamine
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)NCC43CCC3)n2)cc1
InChIInChI=1S/C24H26FN5O2/c1-31-11-12-32-18-6-3-16(4-7-18)29-23-26-14-20(25)22(30-23)28-17-5-8-19-21(13-17)27-15-24(19)9-2-10-24/h3-8,13-14,27H,2,9-12,15H2,1H3,(H2,26,28,29,30)
InChIKeyRLRQASVWBAJTJS-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.98
Rot. Bonds8

About 5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-spiro[1,2-dihydroindole-3,1'-cyclobutane]-6-ylpyrimidine-2,4-diamine

5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-spiro[1,2-dihydroindole-3,1'-cyclobutane]-6-ylpyrimidine-2,4-diamine (PubChem CID 118498484) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-spiro[1,2-dihydroindole-3,1'-cyclobutane]-6-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-spiro[1,2-dihydroindole-3,1'-cyclobutane]-6-ylpyrimidine-2,4-diamine
PubChem CID118498484
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-spiro[1,2-dihydroindole-3,1'-cyclobutane]-6-ylpyrimidine-2,4-diamine
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)NCC43CCC3)n2)cc1
InChIInChI=1S/C24H26FN5O2/c1-31-11-12-32-18-6-3-16(4-7-18)29-23-26-14-20(25)22(30-23)28-17-5-8-19-21(13-17)27-15-24(19)9-2-10-24/h3-8,13-14,27H,2,9-12,15H2,1H3,(H2,26,28,29,30)
InChIKeyRLRQASVWBAJTJS-UHFFFAOYSA-N
XLogP4.98
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5,6-pentafluoro-N-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 155578495
2-chloro-1-[7-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-1-yl]ethanone
CID 118507386
N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609779
4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine
CID 86724329
5-fluoro-2-N-(4-phenoxyphenyl)-4-N-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)pyrimidine-2,4-diamine
CID 123771556
4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide
CID 166068658
5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-(2-propylphenyl)pyrimidine-2,4-diamine
CID 156742595
2,3,4,5-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-6-(fluoromethyl)benzenesulfonamide
CID 169274895
2-chloro-1-[6-[[5-fluoro-2-(4-pyridin-3-yloxyanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]ethanone
CID 118499325
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094
N'-(2-aminophenyl)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]octanediamide
CID 166068666
N-[3-[[2-[4-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-spiro[1,2-dihydroindole-3,1'-cyclobutane]-6-ylpyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-spiro[1,2-dihydroindole-3,1'-cyclobutane]-6-ylpyrimidine-2,4-diamine (CID 118498484) is 5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-spiro[1,2-dihydroindole-3,1'-cyclobutane]-6-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-spiro[1,2-dihydroindole-3,1'-cyclobutane]-6-ylpyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-spiro[1,2-dihydroindole-3,1'-cyclobutane]-6-ylpyrimidine-2,4-diamine is COCCOc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)NCC43CCC3)n2)cc1.
What is the InChIKey of 5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-spiro[1,2-dihydroindole-3,1'-cyclobutane]-6-ylpyrimidine-2,4-diamine?
The InChIKey is RLRQASVWBAJTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-31-11-12-32-18-6-3-16(4-7-18)29-23-26-14-20(25)22(30-23)28-17-5-8-19-21(13-17)27-15-24(19)9-2-10-24/h3-8,13-14,27H,2,9-12,15H2,1H3,(H2,26,28,29,30).
What are the key properties of 5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-spiro[1,2-dihydroindole-3,1'-cyclobutane]-6-ylpyrimidine-2,4-diamine?
5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-spiro[1,2-dihydroindole-3,1'-cyclobutane]-6-ylpyrimidine-2,4-diamine has a molecular weight of 435.50 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-spiro[1,2-dihydroindole-3,1'-cyclobutane]-6-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 118498484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).