1-[8-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethylamino)ethanone

C28H30ClFN8O3 — CID 91527979

IUPAC1-[8-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethylamino)ethanone
SMILESCOc1cc(N2CC3CN(C(=O)CN(C)C)CC2CO3)ccc1Nc1ncc(Cl)c(-c2cnc3c(F)cccn23)n1
InChIInChI=1S/C28H30ClFN8O3/c1-35(2)15-25(39)36-12-18-16-41-19(13-36)14-38(18)17-6-7-22(24(9-17)40-3)33-28-32-10-20(29)26(34-28)23-11-31-27-21(30)5-4-8-37(23)27/h4-11,18-19H,12-16H2,1-3H3,(H,32,33,34)
InChIKeyNDBPMZULBKQYTG-UHFFFAOYSA-N
MW581.05 g/mol
LogP3.31
Rot. Bonds7

About 1-[8-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethylamino)ethanone

1-[8-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethylamino)ethanone (PubChem CID 91527979) has the molecular formula C28H30ClFN8O3 and a molecular weight of 581.05 g/mol. Its IUPAC name is 1-[8-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[8-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethylamino)ethanone
PubChem CID91527979
Molecular FormulaC28H30ClFN8O3
Molecular Weight581.05 g/mol
Exact Mass580.21
IUPAC Name1-[8-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethylamino)ethanone
SMILESCOc1cc(N2CC3CN(C(=O)CN(C)C)CC2CO3)ccc1Nc1ncc(Cl)c(-c2cnc3c(F)cccn23)n1
InChIInChI=1S/C28H30ClFN8O3/c1-35(2)15-25(39)36-12-18-16-41-19(13-36)14-38(18)17-6-7-22(24(9-17)40-3)33-28-32-10-20(29)26(34-28)23-11-31-27-21(30)5-4-8-37(23)27/h4-11,18-19H,12-16H2,1-3H3,(H,32,33,34)
InChIKeyNDBPMZULBKQYTG-UHFFFAOYSA-N
XLogP3.31
TPSA100.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.05
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[8-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethylamino)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[8-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethylamino)ethanone (CID 91527979) is 1-[8-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[8-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[8-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethylamino)ethanone is COc1cc(N2CC3CN(C(=O)CN(C)C)CC2CO3)ccc1Nc1ncc(Cl)c(-c2cnc3c(F)cccn23)n1.
What is the InChIKey of 1-[8-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethylamino)ethanone?
The InChIKey is NDBPMZULBKQYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN8O3/c1-35(2)15-25(39)36-12-18-16-41-19(13-36)14-38(18)17-6-7-22(24(9-17)40-3)33-28-32-10-20(29)26(34-28)23-11-31-27-21(30)5-4-8-37(23)27/h4-11,18-19H,12-16H2,1-3H3,(H,32,33,34).
What are the key properties of 1-[8-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethylamino)ethanone?
1-[8-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethylamino)ethanone has a molecular weight of 581.05 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 91527979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).