5-bromo-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-amine

C22H28BrF2N5 — CID 23092041

IUPAC5-bromo-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-amine
SMILESCC1CCCN(C2CCN(c3ncc(Br)c(NCc4c(F)cccc4F)n3)CC2)C1
InChIInChI=1S/C22H28BrF2N5/c1-15-4-3-9-30(14-15)16-7-10-29(11-8-16)22-27-13-18(23)21(28-22)26-12-17-19(24)5-2-6-20(17)25/h2,5-6,13,15-16H,3-4,7-12,14H2,1H3,(H,26,27,28)
InChIKeyORLIXONGIHEROT-UHFFFAOYSA-N
MW480.40 g/mol
LogP4.83
Rot. Bonds5

About 5-bromo-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-amine

5-bromo-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-amine (PubChem CID 23092041) has the molecular formula C22H28BrF2N5 and a molecular weight of 480.40 g/mol. Its IUPAC name is 5-bromo-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-amine
PubChem CID23092041
Molecular FormulaC22H28BrF2N5
Molecular Weight480.40 g/mol
Exact Mass479.15
IUPAC Name5-bromo-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-amine
SMILESCC1CCCN(C2CCN(c3ncc(Br)c(NCc4c(F)cccc4F)n3)CC2)C1
InChIInChI=1S/C22H28BrF2N5/c1-15-4-3-9-30(14-15)16-7-10-29(11-8-16)22-27-13-18(23)21(28-22)26-12-17-19(24)5-2-6-20(17)25/h2,5-6,13,15-16H,3-4,7-12,14H2,1H3,(H,26,27,28)
InChIKeyORLIXONGIHEROT-UHFFFAOYSA-N
XLogP4.83
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-amine (CID 23092041) is 5-bromo-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-amine is CC1CCCN(C2CCN(c3ncc(Br)c(NCc4c(F)cccc4F)n3)CC2)C1.
What is the InChIKey of 5-bromo-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is ORLIXONGIHEROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrF2N5/c1-15-4-3-9-30(14-15)16-7-10-29(11-8-16)22-27-13-18(23)21(28-22)26-12-17-19(24)5-2-6-20(17)25/h2,5-6,13,15-16H,3-4,7-12,14H2,1H3,(H,26,27,28).
What are the key properties of 5-bromo-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-amine?
5-bromo-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 480.40 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2,6-difluorophenyl)methyl]-2-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 23092041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).