4-(2-bromophenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

C23H23BrN6O — CID 155924227

IUPAC4-(2-bromophenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
SMILESBrc1ccccc1Oc1ccnc(NC2CCN(Cc3[nH]nc4ccccc34)CC2)n1
InChIInChI=1S/C23H23BrN6O/c24-18-6-2-4-8-21(18)31-22-9-12-25-23(27-22)26-16-10-13-30(14-11-16)15-20-17-5-1-3-7-19(17)28-29-20/h1-9,12,16H,10-11,13-15H2,(H,28,29)(H,25,26,27)
InChIKeyQZJRWDDCQWRREO-UHFFFAOYSA-N
MW479.38 g/mol
LogP4.98
Rot. Bonds6

About 4-(2-bromophenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

4-(2-bromophenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine (PubChem CID 155924227) has the molecular formula C23H23BrN6O and a molecular weight of 479.38 g/mol. Its IUPAC name is 4-(2-bromophenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-bromophenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
PubChem CID155924227
Molecular FormulaC23H23BrN6O
Molecular Weight479.38 g/mol
Exact Mass478.11
IUPAC Name4-(2-bromophenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
SMILESBrc1ccccc1Oc1ccnc(NC2CCN(Cc3[nH]nc4ccccc34)CC2)n1
InChIInChI=1S/C23H23BrN6O/c24-18-6-2-4-8-21(18)31-22-9-12-25-23(27-22)26-16-10-13-30(14-11-16)15-20-17-5-1-3-7-19(17)28-29-20/h1-9,12,16H,10-11,13-15H2,(H,28,29)(H,25,26,27)
InChIKeyQZJRWDDCQWRREO-UHFFFAOYSA-N
XLogP4.98
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-(2-bromophenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine (CID 155924227) is 4-(2-bromophenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(2-bromophenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(2-bromophenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine is Brc1ccccc1Oc1ccnc(NC2CCN(Cc3[nH]nc4ccccc34)CC2)n1.
What is the InChIKey of 4-(2-bromophenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine?
The InChIKey is QZJRWDDCQWRREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN6O/c24-18-6-2-4-8-21(18)31-22-9-12-25-23(27-22)26-16-10-13-30(14-11-16)15-20-17-5-1-3-7-19(17)28-29-20/h1-9,12,16H,10-11,13-15H2,(H,28,29)(H,25,26,27).
What are the key properties of 4-(2-bromophenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine?
4-(2-bromophenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine has a molecular weight of 479.38 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 155924227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).