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

C27H28FN7O2 — CID 68588753

IUPAC[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[1-(1,3-oxazol-2-yl)ethylamino]piperidin-1-yl]methanone
SMILESCC(NC1CCCN(C(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)C1)c1ncco1
InChIInChI=1S/C27H28FN7O2/c1-18(25-29-14-16-37-25)31-23-3-2-15-35(17-23)26(36)19-4-8-22(9-5-19)33-27-30-13-12-24(34-27)32-21-10-6-20(28)7-11-21/h4-14,16,18,23,31H,2-3,15,17H2,1H3,(H2,30,32,33,34)
InChIKeyQIJMLDUBKLJFPB-UHFFFAOYSA-N
MW501.57 g/mol
LogP5.05
Rot. Bonds8

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

[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[1-(1,3-oxazol-2-yl)ethylamino]piperidin-1-yl]methanone (PubChem CID 68588753) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is [4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[1-(1,3-oxazol-2-yl)ethylamino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[1-(1,3-oxazol-2-yl)ethylamino]piperidin-1-yl]methanone
PubChem CID68588753
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC Name[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[1-(1,3-oxazol-2-yl)ethylamino]piperidin-1-yl]methanone
SMILESCC(NC1CCCN(C(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)C1)c1ncco1
InChIInChI=1S/C27H28FN7O2/c1-18(25-29-14-16-37-25)31-23-3-2-15-35(17-23)26(36)19-4-8-22(9-5-19)33-27-30-13-12-24(34-27)32-21-10-6-20(28)7-11-21/h4-14,16,18,23,31H,2-3,15,17H2,1H3,(H2,30,32,33,34)
InChIKeyQIJMLDUBKLJFPB-UHFFFAOYSA-N
XLogP5.05
TPSA108.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 55.05
H-Bond Donors ≤ 53
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-[1-(1,3-oxazol-2-yl)ethylamino]piperidin-1-yl]methanone?
The IUPAC name of [4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[1-(1,3-oxazol-2-yl)ethylamino]piperidin-1-yl]methanone (CID 68588753) is [4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[1-(1,3-oxazol-2-yl)ethylamino]piperidin-1-yl]methanone.
What is the SMILES notation for [4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[1-(1,3-oxazol-2-yl)ethylamino]piperidin-1-yl]methanone?
The canonical SMILES for [4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[1-(1,3-oxazol-2-yl)ethylamino]piperidin-1-yl]methanone is CC(NC1CCCN(C(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)C1)c1ncco1.
What is the InChIKey of [4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[1-(1,3-oxazol-2-yl)ethylamino]piperidin-1-yl]methanone?
The InChIKey is QIJMLDUBKLJFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-18(25-29-14-16-37-25)31-23-3-2-15-35(17-23)26(36)19-4-8-22(9-5-19)33-27-30-13-12-24(34-27)32-21-10-6-20(28)7-11-21/h4-14,16,18,23,31H,2-3,15,17H2,1H3,(H2,30,32,33,34).
What are the key properties of [4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[1-(1,3-oxazol-2-yl)ethylamino]piperidin-1-yl]methanone?
[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-[3-[1-(1,3-oxazol-2-yl)ethylamino]piperidin-1-yl]methanone has a molecular weight of 501.57 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 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-[1-(1,3-oxazol-2-yl)ethylamino]piperidin-1-yl]methanone is sourced from PubChem (CID 68588753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).