4-[[4-[6-bromo-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine

C26H29BrN8O — CID 46866898

IUPAC4-[[4-[6-bromo-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine
SMILESBrc1cnc2nc(-c3ccc(CN4CCOCC4)cc3)[nH]c2c1N1CCN(Cc2cncnc2)CC1
InChIInChI=1S/C26H29BrN8O/c27-22-15-30-26-23(24(22)35-7-5-33(6-8-35)17-20-13-28-18-29-14-20)31-25(32-26)21-3-1-19(2-4-21)16-34-9-11-36-12-10-34/h1-4,13-15,18H,5-12,16-17H2,(H,30,31,32)
InChIKeyGHFLJXVPVDOMRW-UHFFFAOYSA-N
MW549.48 g/mol
LogP3.33
Rot. Bonds6

About 4-[[4-[6-bromo-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine

4-[[4-[6-bromo-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine (PubChem CID 46866898) has the molecular formula C26H29BrN8O and a molecular weight of 549.48 g/mol. Its IUPAC name is 4-[[4-[6-bromo-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[6-bromo-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine
PubChem CID46866898
Molecular FormulaC26H29BrN8O
Molecular Weight549.48 g/mol
Exact Mass548.16
IUPAC Name4-[[4-[6-bromo-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine
SMILESBrc1cnc2nc(-c3ccc(CN4CCOCC4)cc3)[nH]c2c1N1CCN(Cc2cncnc2)CC1
InChIInChI=1S/C26H29BrN8O/c27-22-15-30-26-23(24(22)35-7-5-33(6-8-35)17-20-13-28-18-29-14-20)31-25(32-26)21-3-1-19(2-4-21)16-34-9-11-36-12-10-34/h1-4,13-15,18H,5-12,16-17H2,(H,30,31,32)
InChIKeyGHFLJXVPVDOMRW-UHFFFAOYSA-N
XLogP3.33
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-bromo-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[4-[6-bromo-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine (CID 46866898) is 4-[[4-[6-bromo-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[4-[6-bromo-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[4-[6-bromo-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine is Brc1cnc2nc(-c3ccc(CN4CCOCC4)cc3)[nH]c2c1N1CCN(Cc2cncnc2)CC1.
What is the InChIKey of 4-[[4-[6-bromo-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine?
The InChIKey is GHFLJXVPVDOMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN8O/c27-22-15-30-26-23(24(22)35-7-5-33(6-8-35)17-20-13-28-18-29-14-20)31-25(32-26)21-3-1-19(2-4-21)16-34-9-11-36-12-10-34/h1-4,13-15,18H,5-12,16-17H2,(H,30,31,32).
What are the key properties of 4-[[4-[6-bromo-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine?
4-[[4-[6-bromo-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine has a molecular weight of 549.48 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-bromo-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine is sourced from PubChem (CID 46866898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).