N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine

C24H26FN5O2 — CID 58603442

IUPACN-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine
SMILESFc1cc(CNc2nccc(-c3cccc(NC4CCNCC4)c3)n2)c2c(c1)COCO2
InChIInChI=1S/C24H26FN5O2/c25-19-10-17(23-18(11-19)14-31-15-32-23)13-28-24-27-9-6-22(30-24)16-2-1-3-21(12-16)29-20-4-7-26-8-5-20/h1-3,6,9-12,20,26,29H,4-5,7-8,13-15H2,(H,27,28,30)
InChIKeyKVCBOHCFVGWYCY-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.93
Rot. Bonds6

About N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine

N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine (PubChem CID 58603442) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine
PubChem CID58603442
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC NameN-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine
SMILESFc1cc(CNc2nccc(-c3cccc(NC4CCNCC4)c3)n2)c2c(c1)COCO2
InChIInChI=1S/C24H26FN5O2/c25-19-10-17(23-18(11-19)14-31-15-32-23)13-28-24-27-9-6-22(30-24)16-2-1-3-21(12-16)29-20-4-7-26-8-5-20/h1-3,6,9-12,20,26,29H,4-5,7-8,13-15H2,(H,27,28,30)
InChIKeyKVCBOHCFVGWYCY-UHFFFAOYSA-N
XLogP3.93
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine?
The IUPAC name of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine (CID 58603442) is N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine is Fc1cc(CNc2nccc(-c3cccc(NC4CCNCC4)c3)n2)c2c(c1)COCO2.
What is the InChIKey of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine?
The InChIKey is KVCBOHCFVGWYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c25-19-10-17(23-18(11-19)14-31-15-32-23)13-28-24-27-9-6-22(30-24)16-2-1-3-21(12-16)29-20-4-7-26-8-5-20/h1-3,6,9-12,20,26,29H,4-5,7-8,13-15H2,(H,27,28,30).
What are the key properties of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine?
N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine has a molecular weight of 435.50 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 58603442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).