[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone

C28H30FN7O2 — CID 59274872

IUPAC[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(CN(C)C2CCCN(C(=O)c3ccc(Nc4nccc(Nc5ccc(F)cc5)n4)cc3)C2)no1
InChIInChI=1S/C28H30FN7O2/c1-19-16-24(34-38-19)17-35(2)25-4-3-15-36(18-25)27(37)20-5-9-23(10-6-20)32-28-30-14-13-26(33-28)31-22-11-7-21(29)8-12-22/h5-14,16,25H,3-4,15,17-18H2,1-2H3,(H2,30,31,32,33)
InChIKeyPAEJSAYEONBAGG-UHFFFAOYSA-N
MW515.59 g/mol
LogP5.14
Rot. Bonds8

About [4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone

[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone (PubChem CID 59274872) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is [4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone
PubChem CID59274872
Molecular FormulaC28H30FN7O2
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC Name[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(CN(C)C2CCCN(C(=O)c3ccc(Nc4nccc(Nc5ccc(F)cc5)n4)cc3)C2)no1
InChIInChI=1S/C28H30FN7O2/c1-19-16-24(34-38-19)17-35(2)25-4-3-15-36(18-25)27(37)20-5-9-23(10-6-20)32-28-30-14-13-26(33-28)31-22-11-7-21(29)8-12-22/h5-14,16,25H,3-4,15,17-18H2,1-2H3,(H2,30,31,32,33)
InChIKeyPAEJSAYEONBAGG-UHFFFAOYSA-N
XLogP5.14
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone?
The IUPAC name of [4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone (CID 59274872) is [4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for [4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone is Cc1cc(CN(C)C2CCCN(C(=O)c3ccc(Nc4nccc(Nc5ccc(F)cc5)n4)cc3)C2)no1.
What is the InChIKey of [4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone?
The InChIKey is PAEJSAYEONBAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-19-16-24(34-38-19)17-35(2)25-4-3-15-36(18-25)27(37)20-5-9-23(10-6-20)32-28-30-14-13-26(33-28)31-22-11-7-21(29)8-12-22/h5-14,16,25H,3-4,15,17-18H2,1-2H3,(H2,30,31,32,33).
What are the key properties of [4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone?
[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone has a molecular weight of 515.59 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 59274872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).