5-chloro-2-N-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine

C20H22ClFN6O — CID 162732542

IUPAC5-chloro-2-N-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCn1cc(-c2ccc(Nc3ncc(Cl)c(NCC4CCOCC4)n3)cc2F)cn1
InChIInChI=1S/C20H22ClFN6O/c1-28-12-14(10-25-28)16-3-2-15(8-18(16)22)26-20-24-11-17(21)19(27-20)23-9-13-4-6-29-7-5-13/h2-3,8,10-13H,4-7,9H2,1H3,(H2,23,24,26,27)
InChIKeyRIYPQGLFPFDPQP-UHFFFAOYSA-N
MW416.89 g/mol
LogP4.25
Rot. Bonds6

About 5-chloro-2-N-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine

5-chloro-2-N-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 162732542) has the molecular formula C20H22ClFN6O and a molecular weight of 416.89 g/mol. Its IUPAC name is 5-chloro-2-N-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID162732542
Molecular FormulaC20H22ClFN6O
Molecular Weight416.89 g/mol
Exact Mass416.15
IUPAC Name5-chloro-2-N-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCn1cc(-c2ccc(Nc3ncc(Cl)c(NCC4CCOCC4)n3)cc2F)cn1
InChIInChI=1S/C20H22ClFN6O/c1-28-12-14(10-25-28)16-3-2-15(8-18(16)22)26-20-24-11-17(21)19(27-20)23-9-13-4-6-29-7-5-13/h2-3,8,10-13H,4-7,9H2,1H3,(H2,23,24,26,27)
InChIKeyRIYPQGLFPFDPQP-UHFFFAOYSA-N
XLogP4.25
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
CID 162732596
5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
CID 162732589
N-[3-[[5-chloro-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfinamide
CID 162732624
5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 162732560
1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 162732578
5-[[5-(1-methylpyrazol-4-yl)-4-(piperidin-4-ylmethylamino)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 134512368
3-chloro-4-fluoro-N-(oxan-4-ylmethyl)aniline
CID 62384448
5-fluoro-4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 117078807
5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 71611355
5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine
CID 78132691
5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 59354508
4-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 90399156

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine (CID 162732542) is 5-chloro-2-N-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine is Cn1cc(-c2ccc(Nc3ncc(Cl)c(NCC4CCOCC4)n3)cc2F)cn1.
What is the InChIKey of 5-chloro-2-N-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is RIYPQGLFPFDPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6O/c1-28-12-14(10-25-28)16-3-2-15(8-18(16)22)26-20-24-11-17(21)19(27-20)23-9-13-4-6-29-7-5-13/h2-3,8,10-13H,4-7,9H2,1H3,(H2,23,24,26,27).
What are the key properties of 5-chloro-2-N-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 416.89 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 162732542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).