2-[7-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanol

C26H28ClN7O3 — CID 56677275

IUPAC2-[7-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanol
SMILESCOc1cc(N2CC3CN(CCO)CC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIInChI=1S/C26H28ClN7O3/c1-36-23-10-17(33-15-18-13-32(8-9-35)14-19(16-33)37-18)5-6-21(23)30-26-29-11-20(27)25(31-26)22-12-28-24-4-2-3-7-34(22)24/h2-7,10-12,18-19,35H,8-9,13-16H2,1H3,(H,29,30,31)
InChIKeyBNYVDZKAMFHMIE-UHFFFAOYSA-N
MW522.01 g/mol
LogP3.08
Rot. Bonds7

About 2-[7-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanol

2-[7-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanol (PubChem CID 56677275) has the molecular formula C26H28ClN7O3 and a molecular weight of 522.01 g/mol. Its IUPAC name is 2-[7-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanol.

Molecular Properties

Compound Name2-[7-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanol
PubChem CID56677275
Molecular FormulaC26H28ClN7O3
Molecular Weight522.01 g/mol
Exact Mass521.19
IUPAC Name2-[7-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanol
SMILESCOc1cc(N2CC3CN(CCO)CC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIInChI=1S/C26H28ClN7O3/c1-36-23-10-17(33-15-18-13-32(8-9-35)14-19(16-33)37-18)5-6-21(23)30-26-29-11-20(27)25(31-26)22-12-28-24-4-2-3-7-34(22)24/h2-7,10-12,18-19,35H,8-9,13-16H2,1H3,(H,29,30,31)
InChIKeyBNYVDZKAMFHMIE-UHFFFAOYSA-N
XLogP3.08
TPSA100.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.01
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[7-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanol?
The IUPAC name of 2-[7-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanol (CID 56677275) is 2-[7-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanol.
What is the SMILES notation for 2-[7-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanol?
The canonical SMILES for 2-[7-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanol is COc1cc(N2CC3CN(CCO)CC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1.
What is the InChIKey of 2-[7-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanol?
The InChIKey is BNYVDZKAMFHMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O3/c1-36-23-10-17(33-15-18-13-32(8-9-35)14-19(16-33)37-18)5-6-21(23)30-26-29-11-20(27)25(31-26)22-12-28-24-4-2-3-7-34(22)24/h2-7,10-12,18-19,35H,8-9,13-16H2,1H3,(H,29,30,31).
What are the key properties of 2-[7-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanol?
2-[7-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanol has a molecular weight of 522.01 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanol is sourced from PubChem (CID 56677275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).