[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;2-[3-(fluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine

C36H37F3N12O3 — CID 159653737

IUPAC[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;2-[3-(fluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine
SMILESFCc1ccn(-c2nc(Nc3ccc(F)cc3)cc(N3CCOCC3)n2)n1.OCc1ccn(-c2nc(Nc3ccc(F)cc3)cc(N3CCOCC3)n2)n1
InChIInChI=1S/C18H18F2N6O.C18H19FN6O2/c19-12-15-5-6-26(24-15)18-22-16(21-14-3-1-13(20)2-4-14)11-17(23-18)25-7-9-27-10-8-25;19-13-1-3-14(4-2-13)20-16-11-17(24-7-9-27-10-8-24)22-18(21-16)25-6-5-15(12-26)23-25/h1-6,11H,7-10,12H2,(H,21,22,23);1-6,11,26H,7-10,12H2,(H,20,21,22)
InChIKeyMRXGMTVIJOMCNW-UHFFFAOYSA-N
MW742.77 g/mol
LogP4.72
Rot. Bonds10

About [1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;2-[3-(fluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine

[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;2-[3-(fluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine (PubChem CID 159653737) has the molecular formula C36H37F3N12O3 and a molecular weight of 742.77 g/mol. Its IUPAC name is [1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;2-[3-(fluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;2-[3-(fluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine
PubChem CID159653737
Molecular FormulaC36H37F3N12O3
Molecular Weight742.77 g/mol
Exact Mass742.31
IUPAC Name[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;2-[3-(fluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine
SMILESFCc1ccn(-c2nc(Nc3ccc(F)cc3)cc(N3CCOCC3)n2)n1.OCc1ccn(-c2nc(Nc3ccc(F)cc3)cc(N3CCOCC3)n2)n1
InChIInChI=1S/C18H18F2N6O.C18H19FN6O2/c19-12-15-5-6-26(24-15)18-22-16(21-14-3-1-13(20)2-4-14)11-17(23-18)25-7-9-27-10-8-25;19-13-1-3-14(4-2-13)20-16-11-17(24-7-9-27-10-8-24)22-18(21-16)25-6-5-15(12-26)23-25/h1-6,11H,7-10,12H2,(H,21,22,23);1-6,11,26H,7-10,12H2,(H,20,21,22)
InChIKeyMRXGMTVIJOMCNW-UHFFFAOYSA-N
XLogP4.72
TPSA156.43 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.77
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze [1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;2-[3-(fluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine with MolForge

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Related Compounds

1-[6-[[3-[[2-[6-[(4,4-Difluorocyclohexyl)amino]-4-morpholin-4-yl-2-pyridinyl]-5-methylpyrazol-3-yl]methyl]-1-methylcyclohexyl]amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanol
CID 132206803
1-[1-[4-(4-Fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]ethanol
CID 132210773
[1-[4-(4-Fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol
CID 132210787
1-[1-[4-(4-Fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanol
CID 132210803
[1-[4-(4-Fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol
CID 132210808
2-[1-[4-(4-Fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]propan-2-ol
CID 132210839
1-[6-(4-Fluoroanilino)-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]ethanol
CID 132219057
4-chloro-N-(4,4-difluorocyclohexyl)-6-[3-(fluoromethyl)pyrazol-1-yl]pyridin-2-amine;N-(4,4-difluorocyclohexyl)-6-[3-(fluoromethyl)pyrazol-1-yl]-4-morpholin-4-ylpyridin-2-amine;morpholine
CID 157106762
1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol;N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
CID 159579126
[1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;4-chloro-N-(4,4-difluorocyclohexyl)-6-[3-(fluoromethyl)pyrazol-1-yl]pyridin-2-amine
CID 160508887
[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methanol;N-(4,4-difluorocyclohexyl)-4-(fluoromethyl)-6-(3-methylpyrazol-1-yl)pyridin-2-amine
CID 161479521
1-[6-[[3-[2-[6-[(4,4-Difluorocyclohexyl)amino]-4-morpholin-4-yl-2-pyridinyl]-5-methylpyrazol-3-yl]-1-methylcyclohexyl]amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanol
CID 162606824

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;2-[3-(fluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of [1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;2-[3-(fluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine (CID 159653737) is [1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;2-[3-(fluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for [1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;2-[3-(fluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for [1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;2-[3-(fluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine is FCc1ccn(-c2nc(Nc3ccc(F)cc3)cc(N3CCOCC3)n2)n1.OCc1ccn(-c2nc(Nc3ccc(F)cc3)cc(N3CCOCC3)n2)n1.
What is the InChIKey of [1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;2-[3-(fluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is MRXGMTVIJOMCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O.C18H19FN6O2/c19-12-15-5-6-26(24-15)18-22-16(21-14-3-1-13(20)2-4-14)11-17(23-18)25-7-9-27-10-8-25;19-13-1-3-14(4-2-13)20-16-11-17(24-7-9-27-10-8-24)22-18(21-16)25-6-5-15(12-26)23-25/h1-6,11H,7-10,12H2,(H,21,22,23);1-6,11,26H,7-10,12H2,(H,20,21,22).
What are the key properties of [1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;2-[3-(fluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine?
[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;2-[3-(fluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 742.77 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;2-[3-(fluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 159653737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).