4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine

C23H27FN6O — CID 59174590

IUPAC4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine
SMILESCN1CCC(COc2ccc(Nc3ncc(F)c(Nc4cccc(N)c4)n3)cc2)CC1
InChIInChI=1S/C23H27FN6O/c1-30-11-9-16(10-12-30)15-31-20-7-5-18(6-8-20)28-23-26-14-21(24)22(29-23)27-19-4-2-3-17(25)13-19/h2-8,13-14,16H,9-12,15,25H2,1H3,(H2,26,27,28,29)
InChIKeyBIGVIJJRYUVYLD-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.41
Rot. Bonds7

About 4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine

4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine (PubChem CID 59174590) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine
PubChem CID59174590
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine
SMILESCN1CCC(COc2ccc(Nc3ncc(F)c(Nc4cccc(N)c4)n3)cc2)CC1
InChIInChI=1S/C23H27FN6O/c1-30-11-9-16(10-12-30)15-31-20-7-5-18(6-8-20)28-23-26-14-21(24)22(29-23)27-19-4-2-3-17(25)13-19/h2-8,13-14,16H,9-12,15,25H2,1H3,(H2,26,27,28,29)
InChIKeyBIGVIJJRYUVYLD-UHFFFAOYSA-N
XLogP4.41
TPSA88.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine
CID 86724329
2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498
N-[3-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)methoxymethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163793982
4-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 163280558
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-fluoro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 139565423
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 22060410
5-fluoro-4-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine
CID 68871212
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721140
[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
CID 174489135
2-[4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetonitrile
CID 15605404
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine (CID 59174590) is 4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine is CN1CCC(COc2ccc(Nc3ncc(F)c(Nc4cccc(N)c4)n3)cc2)CC1.
What is the InChIKey of 4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine?
The InChIKey is BIGVIJJRYUVYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O/c1-30-11-9-16(10-12-30)15-31-20-7-5-18(6-8-20)28-23-26-14-21(24)22(29-23)27-19-4-2-3-17(25)13-19/h2-8,13-14,16H,9-12,15,25H2,1H3,(H2,26,27,28,29).
What are the key properties of 4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine?
4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine has a molecular weight of 422.51 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59174590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).