5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one

C21H19BrN8O — CID 76693108

IUPAC5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one
SMILESNc1c(Br)c(N2CCC3NC(=O)NC3C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C21H19BrN8O/c22-17-18(23)30-19(28-20(17)29-6-5-15-16(10-29)27-21(31)26-15)13(9-25-30)12-7-11-3-1-2-4-14(11)24-8-12/h1-4,7-9,15-16H,5-6,10,23H2,(H2,26,27,31)
InChIKeyOIKYKATYJRVWRL-UHFFFAOYSA-N
MW479.34 g/mol
LogP2.55
Rot. Bonds2

About 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one

5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one (PubChem CID 76693108) has the molecular formula C21H19BrN8O and a molecular weight of 479.34 g/mol. Its IUPAC name is 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one
PubChem CID76693108
Molecular FormulaC21H19BrN8O
Molecular Weight479.34 g/mol
Exact Mass478.09
IUPAC Name5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one
SMILESNc1c(Br)c(N2CCC3NC(=O)NC3C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C21H19BrN8O/c22-17-18(23)30-19(28-20(17)29-6-5-15-16(10-29)27-21(31)26-15)13(9-25-30)12-7-11-3-1-2-4-14(11)24-8-12/h1-4,7-9,15-16H,5-6,10,23H2,(H2,26,27,31)
InChIKeyOIKYKATYJRVWRL-UHFFFAOYSA-N
XLogP2.55
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one (CID 76693108) is 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one is Nc1c(Br)c(N2CCC3NC(=O)NC3C2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one?
The InChIKey is OIKYKATYJRVWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN8O/c22-17-18(23)30-19(28-20(17)29-6-5-15-16(10-29)27-21(31)26-15)13(9-25-30)12-7-11-3-1-2-4-14(11)24-8-12/h1-4,7-9,15-16H,5-6,10,23H2,(H2,26,27,31).
What are the key properties of 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one?
5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one has a molecular weight of 479.34 g/mol, XLogP of 2.55, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 76693108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).